N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C20H18N4O3S3 — CID 42208438

About N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 42208438) has the molecular formula C20H18N4O3S3 and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 42208438
• Molecular Formula: C20H18N4O3S3
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.05
• IUPAC Name: N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: CCOc1ccc2nc(NC(=O)CCc3csc(NC(=O)c4cccs4)n3)sc2c1
• InChI: InChI=1S/C20H18N4O3S3/c1-2-27-13-6-7-14-16(10-13)30-20(22-14)23-17(25)8-5-12-11-29-19(21-12)24-18(26)15-4-3-9-28-15/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,21,24,26)(H,22,23,25)
• InChIKey: STLVAMSAQDEPHB-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 42208438) is N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is CCOc1ccc2nc(NC(=O)CCc3csc(NC(=O)c4cccs4)n3)sc2c1.

What is the InChIKey of N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is STLVAMSAQDEPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S3/c1-2-27-13-6-7-14-16(10-13)30-20(22-14)23-17(25)8-5-12-11-29-19(21-12)24-18(26)15-4-3-9-28-15/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,21,24,26)(H,22,23,25).

What are the key properties of N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42208438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).