4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

C24H21ClN2O3S — CID 100555607

About 4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 100555607) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
• PubChem CID: 100555607
• Molecular Formula: C24H21ClN2O3S
• Molecular Weight: 452.96 g/mol
• Exact Mass: 452.10
• IUPAC Name: 4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
• SMILES: CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)ccc21
• InChI: InChI=1S/C24H21ClN2O3S/c1-15(2)27-21-12-9-18(13-22(21)31-24(27)29)26-23(28)16-7-10-19(11-8-16)30-14-17-5-3-4-6-20(17)25/h3-13,15H,14H2,1-2H3,(H,26,28)
• InChIKey: WKSWPQSQARZTGJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.96
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The IUPAC name of 4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (CID 100555607) is 4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

What is the SMILES notation for 4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The canonical SMILES for 4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)ccc21.

What is the InChIKey of 4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The InChIKey is WKSWPQSQARZTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-15(2)27-21-12-9-18(13-22(21)31-24(27)29)26-23(28)16-7-10-19(11-8-16)30-14-17-5-3-4-6-20(17)25/h3-13,15H,14H2,1-2H3,(H,26,28).

What are the key properties of 4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 452.96 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenyl)methoxy]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 100555607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).