3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane

C60H67BBrCl2F3N12O12S6 — CID 159345102

About 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane

3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane (PubChem CID 159345102) has the molecular formula C60H67BBrCl2F3N12O12S6 and a molecular weight of 1559.29 g/mol. Its IUPAC name is 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane.

Molecular Properties

• Compound Name: 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane
• PubChem CID: 159345102
• Molecular Formula: C60H67BBrCl2F3N12O12S6
• Molecular Weight: 1559.29 g/mol
• Exact Mass: 1556.19
• IUPAC Name: 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane
• SMILES: CC(Cl)Cl.CN1C(N)=N[C@](C)(c2cc(-c3cc(F)cc(C#N)c3)cs2)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(-c3cc(F)cc(C#N)c3)cs2)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(Br)cs2)CS1(=O)=O.N#Cc1cc(F)cc(B(O)O)c1
• InChI: InChI=1S/C21H23FN4O4S2.C16H15FN4O2S2.C14H20BrN3O4S2.C7H5BFNO2.C2H4Cl2/c1-20(2,3)30-19(27)24-18-25-21(4,12-32(28,29)26(18)5)17-9-15(11-31-17)14-6-13(10-23)7-16(22)8-14;1-16(9-25(22,23)21(2)15(19)20-16)14-6-12(8-24-14)11-3-10(7-18)4-13(17)5-11;1-13(2,3)22-12(19)16-11-17-14(4,8-24(20,21)18(11)5)10-6-9(15)7-23-10;9-7-2-5(4-10)1-6(3-7)8(11)12;1-2(3)4/h6-9,11H,12H2,1-5H3,(H,24,25,27);3-6,8H,9H2,1-2H3,(H2,19,20);6-7H,8H2,1-5H3,(H,16,17,19);1-3,11-12H;2H,1H3/t21-;16-;14-;;/m000../s1
• InChIKey: LGPVNBHCKAKYLQ-NJUGYTQGSA-N
• XLogP: 10.10
• TPSA: 363.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.29
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane?

The IUPAC name of 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane (CID 159345102) is 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane.

What is the SMILES notation for 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane?

The canonical SMILES for 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane is CC(Cl)Cl.CN1C(N)=N[C@](C)(c2cc(-c3cc(F)cc(C#N)c3)cs2)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(-c3cc(F)cc(C#N)c3)cs2)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(Br)cs2)CS1(=O)=O.N#Cc1cc(F)cc(B(O)O)c1.

What is the InChIKey of 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane?

The InChIKey is LGPVNBHCKAKYLQ-NJUGYTQGSA-N. The full InChI is InChI=1S/C21H23FN4O4S2.C16H15FN4O2S2.C14H20BrN3O4S2.C7H5BFNO2.C2H4Cl2/c1-20(2,3)30-19(27)24-18-25-21(4,12-32(28,29)26(18)5)17-9-15(11-31-17)14-6-13(10-23)7-16(22)8-14;1-16(9-25(22,23)21(2)15(19)20-16)14-6-12(8-24-14)11-3-10(7-18)4-13(17)5-11;1-13(2,3)22-12(19)16-11-17-14(4,8-24(20,21)18(11)5)10-6-9(15)7-23-10;9-7-2-5(4-10)1-6(3-7)8(11)12;1-2(3)4/h6-9,11H,12H2,1-5H3,(H,24,25,27);3-6,8H,9H2,1-2H3,(H2,19,20);6-7H,8H2,1-5H3,(H,16,17,19);1-3,11-12H;2H,1H3/t21-;16-;14-;;/m000../s1.

What are the key properties of 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane?

3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane has a molecular weight of 1559.29 g/mol, XLogP of 10.10, 6 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane is sourced from PubChem (CID 159345102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).