N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide

C23H18N6O3S3 — CID 5063786

About N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide

N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide (PubChem CID 5063786) has the molecular formula C23H18N6O3S3 and a molecular weight of 522.64 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide
• PubChem CID: 5063786
• Molecular Formula: C23H18N6O3S3
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.06
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide
• SMILES: N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc1
• InChI: InChI=1S/C23H18N6O3S3/c24-11-3-13-29(14-4-12-25)35(31,32)17-9-7-16(8-10-17)21(30)28-23-27-19(15-33-23)22-26-18-5-1-2-6-20(18)34-22/h1-2,5-10,15H,3-4,13-14H2,(H,27,28,30)
• InChIKey: RCNIVCGHNYGHLM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 139.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide (CID 5063786) is N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc1.

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

The InChIKey is RCNIVCGHNYGHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3S3/c24-11-3-13-29(14-4-12-25)35(31,32)17-9-7-16(8-10-17)21(30)28-23-27-19(15-33-23)22-26-18-5-1-2-6-20(18)34-22/h1-2,5-10,15H,3-4,13-14H2,(H,27,28,30).

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

N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide has a molecular weight of 522.64 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide is sourced from PubChem (CID 5063786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).