2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C21H14ClF2N3OS2 — CID 41004700

About 2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41004700) has the molecular formula C21H14ClF2N3OS2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 41004700
• Molecular Formula: C21H14ClF2N3OS2
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.02
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: O=C(CSc1ccc(Cl)cc1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C21H14ClF2N3OS2/c22-13-4-6-16(7-5-13)29-12-19(28)27(11-15-3-1-2-8-25-15)21-26-20-17(24)9-14(23)10-18(20)30-21/h1-10H,11-12H2
• InChIKey: VUYHHIQSMVNRKR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 41004700) is 2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is O=C(CSc1ccc(Cl)cc1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is VUYHHIQSMVNRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3OS2/c22-13-4-6-16(7-5-13)29-12-19(28)27(11-15-3-1-2-8-25-15)21-26-20-17(24)9-14(23)10-18(20)30-21/h1-10H,11-12H2.

What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 461.95 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41004700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).