N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide

C24H18N4O4S3 — CID 121041363

About N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide

N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121041363) has the molecular formula C24H18N4O4S3 and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 121041363
• Molecular Formula: C24H18N4O4S3
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.05
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc1
• InChI: InChI=1S/C24H18N4O4S3/c1-32-15-10-12-16(13-11-15)35(30,31)28-18-7-3-2-6-17(18)22(29)27-24-26-20(14-33-24)23-25-19-8-4-5-9-21(19)34-23/h2-14,28H,1H3,(H,26,27,29)
• InChIKey: NLBFQUFXDQKBDW-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121041363) is N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide is COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc1.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide?

The InChIKey is NLBFQUFXDQKBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4S3/c1-32-15-10-12-16(13-11-15)35(30,31)28-18-7-3-2-6-17(18)22(29)27-24-26-20(14-33-24)23-25-19-8-4-5-9-21(19)34-23/h2-14,28H,1H3,(H,26,27,29).

What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide?

N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 522.63 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121041363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).