N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide

C20H16ClN3O3S3 — CID 18586047

About N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide

N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide (PubChem CID 18586047) has the molecular formula C20H16ClN3O3S3 and a molecular weight of 478.02 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide
• PubChem CID: 18586047
• Molecular Formula: C20H16ClN3O3S3
• Molecular Weight: 478.02 g/mol
• Exact Mass: 477.00
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide
• SMILES: O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2nc3ccccc3s2)cs1
• InChI: InChI=1S/C20H16ClN3O3S3/c21-13-7-9-14(10-8-13)30(26,27)11-3-6-18(25)24-20-23-16(12-28-20)19-22-15-4-1-2-5-17(15)29-19/h1-2,4-5,7-10,12H,3,6,11H2,(H,23,24,25)
• InChIKey: UVRXHGUZISHWMQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 89.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.02
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide (CID 18586047) is N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide.

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

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide is O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2nc3ccccc3s2)cs1.

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

The InChIKey is UVRXHGUZISHWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S3/c21-13-7-9-14(10-8-13)30(26,27)11-3-6-18(25)24-20-23-16(12-28-20)19-22-15-4-1-2-5-17(15)29-19/h1-2,4-5,7-10,12H,3,6,11H2,(H,23,24,25).

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

N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide has a molecular weight of 478.02 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-chlorophenyl)sulfonylbutanamide is sourced from PubChem (CID 18586047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).