tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol

C85H117N25O12S8Si2 — CID 157082256

About tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol

tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol (PubChem CID 157082256) has the molecular formula C85H117N25O12S8Si2 and a molecular weight of 1994.75 g/mol. Its IUPAC name is tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol.

Molecular Properties

• Compound Name: tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol
• PubChem CID: 157082256
• Molecular Formula: C85H117N25O12S8Si2
• Molecular Weight: 1994.75 g/mol
• Exact Mass: 1992.67
• IUPAC Name: tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol
• SMILES: C.C.CC(C)(C)ON=O.CCOC(=O)Cc1csc(N)n1.CCOC(=O)Cc1cscn1.Cn1c2nc(Cc3ccn(COCC[Si](C)(C)C)n3)sc2c2cn[nH]c(=O)c21.Cn1c2nc(Cc3ccn(COCC[Si](C)(C)C)n3)sc2c2cnn(CCc3cscn3)c(=O)c21.Cn1c2nc(Cc3ccn[nH]3)sc2c2cnn(CCc3cscn3)c(=O)c21.OCCc1cscn1.[2H]CC
• InChI: InChI=1S/C23H29N7O2S2Si.C18H24N6O2SSi.C17H15N7OS2.C7H10N2O2S.C7H9NO2S.C5H7NOS.C4H9NO2.C2H6.2CH4/c1-28-20-18(12-25-30(23(20)31)8-6-17-13-33-14-24-17)21-22(28)26-19(34-21)11-16-5-7-29(27-16)15-32-9-10-35(2,3)4;1-23-15-13(10-19-21-18(15)25)16-17(23)20-14(27-16)9-12-5-6-24(22-12)11-26-7-8-28(2,3)4;1-23-14-12(7-20-24(17(14)25)5-3-11-8-26-9-18-11)15-16(23)21-13(27-15)6-10-2-4-19-22-10;1-2-11-6(10)3-5-4-12-7(8)9-5;1-2-10-7(9)3-6-4-11-5-8-6;7-2-1-5-3-8-4-6-5;1-4(2,3)7-5-6;1-2;;/h5,7,12-14H,6,8-11,15H2,1-4H3;5-6,10H,7-9,11H2,1-4H3,(H,21,25);2,4,7-9H,3,5-6H2,1H3,(H,19,22);4H,2-3H2,1H3,(H2,8,9);4-5H,2-3H2,1H3;3-4,7H,1-2H2;1-3H3;1-2H3;2*1H4/i;;;;;;;1D
• InChIKey: ADRMHOISJWJBNX-SPKVUICESA-N
• XLogP: 16.01
• TPSA: 453.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 31
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.75
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol?

The IUPAC name of tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol (CID 157082256) is tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol.

What is the SMILES notation for tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol?

The canonical SMILES for tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol is C.C.CC(C)(C)ON=O.CCOC(=O)Cc1csc(N)n1.CCOC(=O)Cc1cscn1.Cn1c2nc(Cc3ccn(COCC[Si](C)(C)C)n3)sc2c2cn[nH]c(=O)c21.Cn1c2nc(Cc3ccn(COCC[Si](C)(C)C)n3)sc2c2cnn(CCc3cscn3)c(=O)c21.Cn1c2nc(Cc3ccn[nH]3)sc2c2cnn(CCc3cscn3)c(=O)c21.OCCc1cscn1.[2H]CC.

What is the InChIKey of tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol?

The InChIKey is ADRMHOISJWJBNX-SPKVUICESA-N. The full InChI is InChI=1S/C23H29N7O2S2Si.C18H24N6O2SSi.C17H15N7OS2.C7H10N2O2S.C7H9NO2S.C5H7NOS.C4H9NO2.C2H6.2CH4/c1-28-20-18(12-25-30(23(20)31)8-6-17-13-33-14-24-17)21-22(28)26-19(34-21)11-16-5-7-29(27-16)15-32-9-10-35(2,3)4;1-23-15-13(10-19-21-18(15)25)16-17(23)20-14(27-16)9-12-5-6-24(22-12)11-26-7-8-28(2,3)4;1-23-14-12(7-20-24(17(14)25)5-3-11-8-26-9-18-11)15-16(23)21-13(27-15)6-10-2-4-19-22-10;1-2-11-6(10)3-5-4-12-7(8)9-5;1-2-10-7(9)3-6-4-11-5-8-6;7-2-1-5-3-8-4-6-5;1-4(2,3)7-5-6;1-2;;/h5,7,12-14H,6,8-11,15H2,1-4H3;5-6,10H,7-9,11H2,1-4H3,(H,21,25);2,4,7-9H,3,5-6H2,1H3,(H,19,22);4H,2-3H2,1H3,(H2,8,9);4-5H,2-3H2,1H3;3-4,7H,1-2H2;1-3H3;1-2H3;2*1H4/i;;;;;;;1D;;.

What are the key properties of tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol?

tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol has a molecular weight of 1994.75 g/mol, XLogP of 16.01, 31 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl nitrite;deuterioethane;ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate;ethyl 2-(1,3-thiazol-4-yl)acetate;methane;7-methyl-4-(1H-pyrazol-5-ylmethyl)-10-[2-(1,3-thiazol-4-yl)ethyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-10-[2-(1,3-thiazol-4-yl)ethyl]-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-[[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;2-(1,3-thiazol-4-yl)ethanol is sourced from PubChem (CID 157082256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).