ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid

C46H46N12O9S8 — CID 157366502

About ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid

ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid (PubChem CID 157366502) has the molecular formula C46H46N12O9S8 and a molecular weight of 1167.48 g/mol. Its IUPAC name is ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid
• PubChem CID: 157366502
• Molecular Formula: C46H46N12O9S8
• Molecular Weight: 1167.48 g/mol
• Exact Mass: 1166.13
• IUPAC Name: ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid
• SMILES: CCOC(=O)CSc1cnc(N)s1.CCOC(=O)CSc1cnc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(OC)cc2)s1.COc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)O)cc1
• InChI: InChI=1S/C23H22N6O4S4.C16H14N4O3S2.C7H10N2O2S2/c1-4-33-18(30)12-34-19-11-24-22(37-19)27-21(31)20-16(35-15-7-5-14(32-3)6-8-15)9-10-17(26-20)36-23-28-25-13-29(23)2;1-20-9-17-19-16(20)25-13-8-7-12(14(18-13)15(21)22)24-11-5-3-10(23-2)4-6-11;1-2-11-5(10)4-12-6-3-9-7(8)13-6/h5-11,13H,4,12H2,1-3H3,(H,24,27,31);3-9H,1-2H3,(H,21,22);3H,2,4H2,1H3,(H2,8,9)
• InChIKey: BJFYTNMMDWFPGB-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 276.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.48
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid?

The IUPAC name of ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid (CID 157366502) is ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid.

What is the SMILES notation for ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid?

The canonical SMILES for ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid is CCOC(=O)CSc1cnc(N)s1.CCOC(=O)CSc1cnc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(OC)cc2)s1.COc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)O)cc1.

What is the InChIKey of ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid?

The InChIKey is BJFYTNMMDWFPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S4.C16H14N4O3S2.C7H10N2O2S2/c1-4-33-18(30)12-34-19-11-24-22(37-19)27-21(31)20-16(35-15-7-5-14(32-3)6-8-15)9-10-17(26-20)36-23-28-25-13-29(23)2;1-20-9-17-19-16(20)25-13-8-7-12(14(18-13)15(21)22)24-11-5-3-10(23-2)4-6-11;1-2-11-5(10)4-12-6-3-9-7(8)13-6/h5-11,13H,4,12H2,1-3H3,(H,24,27,31);3-9H,1-2H3,(H,21,22);3H,2,4H2,1H3,(H2,8,9).

What are the key properties of ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid?

ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 1167.48 g/mol, XLogP of 9.48, 21 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetate;ethyl 2-[[2-[[3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate;3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 157366502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).