3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide

C29H27ClFN5O4S2 — CID 167380634

About 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide

3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide (PubChem CID 167380634) has the molecular formula C29H27ClFN5O4S2 and a molecular weight of 628.15 g/mol. Its IUPAC name is 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
• PubChem CID: 167380634
• Molecular Formula: C29H27ClFN5O4S2
• Molecular Weight: 628.15 g/mol
• Exact Mass: 627.12
• IUPAC Name: 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
• SMILES: Cc1nc(-c2ccccc2)sc1C(NC(=O)C1CC(C(=O)Nc2ccc(F)c(Cl)c2)N(C)S(=O)(=O)N1)c1ccccc1
• InChI: InChI=1S/C29H27ClFN5O4S2/c1-17-26(41-29(32-17)19-11-7-4-8-12-19)25(18-9-5-3-6-10-18)34-27(37)23-16-24(36(2)42(39,40)35-23)28(38)33-20-13-14-22(31)21(30)15-20/h3-15,23-25,35H,16H2,1-2H3,(H,33,38)(H,34,37)
• InChIKey: OMRSBEZFMPKPSP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.15
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?

The IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide (CID 167380634) is 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide.

What is the SMILES notation for 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?

The canonical SMILES for 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide is Cc1nc(-c2ccccc2)sc1C(NC(=O)C1CC(C(=O)Nc2ccc(F)c(Cl)c2)N(C)S(=O)(=O)N1)c1ccccc1.

What is the InChIKey of 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?

The InChIKey is OMRSBEZFMPKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O4S2/c1-17-26(41-29(32-17)19-11-7-4-8-12-19)25(18-9-5-3-6-10-18)34-27(37)23-16-24(36(2)42(39,40)35-23)28(38)33-20-13-14-22(31)21(30)15-20/h3-15,23-25,35H,16H2,1-2H3,(H,33,38)(H,34,37).

What are the key properties of 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?

3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide has a molecular weight of 628.15 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide is sourced from PubChem (CID 167380634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).