(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide

C56H57Cl3F3N17O6S6 — CID 158596121

About (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 158596121) has the molecular formula C56H57Cl3F3N17O6S6 and a molecular weight of 1419.94 g/mol. Its IUPAC name is (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 158596121
• Molecular Formula: C56H57Cl3F3N17O6S6
• Molecular Weight: 1419.94 g/mol
• Exact Mass: 1417.20
• IUPAC Name: (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
• SMILES: C=S1(=O)N[C@@H](c2ccc(-c3cnc[nH]3)s2)C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)N1C.C=S1(=O)N[C@@H](c2ccc(-c3ncn(C)n3)s2)C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)N1C.C=S1(=O)N[C@@H](c2ncc(-c3cnc[nH]3)s2)C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)N1C
• InChI: InChI=1S/C19H20ClFN6O2S2.C19H19ClFN5O2S2.C18H18ClFN6O2S2/c1-26-10-22-18(24-26)17-7-6-16(30-17)14-9-15(27(2)31(3,29)25-14)19(28)23-11-4-5-13(21)12(20)8-11;1-26-16(19(27)24-11-3-4-13(21)12(20)7-11)8-14(25-30(26,2)28)17-5-6-18(29-17)15-9-22-10-23-15;1-26-15(17(27)24-10-3-4-12(20)11(19)5-10)6-13(25-30(26,2)28)18-22-8-16(29-18)14-7-21-9-23-14/h4-8,10,14-15H,3,9H2,1-2H3,(H,23,28)(H,25,29);3-7,9-10,14,16H,2,8H2,1H3,(H,22,23)(H,24,27)(H,25,28);3-5,7-9,13,15H,2,6H2,1H3,(H,21,23)(H,24,27)(H,25,28)/t14-,15+,31?;14-,16+,30?;13-,15+,30?/m111/s1
• InChIKey: HVAVZXMIKOCIAC-HVLPUALTSA-N
• XLogP: 9.15
• TPSA: 285.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1419.94
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide (CID 158596121) is (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide is C=S1(=O)N[C@@H](c2ccc(-c3cnc[nH]3)s2)C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)N1C.C=S1(=O)N[C@@H](c2ccc(-c3ncn(C)n3)s2)C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)N1C.C=S1(=O)N[C@@H](c2ncc(-c3cnc[nH]3)s2)C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)N1C.

What is the InChIKey of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is HVAVZXMIKOCIAC-HVLPUALTSA-N. The full InChI is InChI=1S/C19H20ClFN6O2S2.C19H19ClFN5O2S2.C18H18ClFN6O2S2/c1-26-10-22-18(24-26)17-7-6-16(30-17)14-9-15(27(2)31(3,29)25-14)19(28)23-11-4-5-13(21)12(20)8-11;1-26-16(19(27)24-11-3-4-13(21)12(20)7-11)8-14(25-30(26,2)28)17-5-6-18(29-17)15-9-22-10-23-15;1-26-15(17(27)24-10-3-4-12(20)11(19)5-10)6-13(25-30(26,2)28)18-22-8-16(29-18)14-7-21-9-23-14/h4-8,10,14-15H,3,9H2,1-2H3,(H,23,28)(H,25,29);3-7,9-10,14,16H,2,8H2,1H3,(H,22,23)(H,24,27)(H,25,28);3-5,7-9,13,15H,2,6H2,1H3,(H,21,23)(H,24,27)(H,25,28)/t14-,15+,31?;14-,16+,30?;13-,15+,30?/m111/s1.

What are the key properties of (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide?

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 1419.94 g/mol, XLogP of 9.15, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 158596121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).