N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

C32H29N3O5S2 — CID 21171476

About N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 21171476) has the molecular formula C32H29N3O5S2 and a molecular weight of 599.73 g/mol. Its IUPAC name is N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
• PubChem CID: 21171476
• Molecular Formula: C32H29N3O5S2
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.15
• IUPAC Name: N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
• SMILES: CCOc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3)c3ccccc3)sc2c1
• InChI: InChI=1S/C32H29N3O5S2/c1-4-40-23-13-16-25-28(19-23)42-32(34-25)35-31(37)29(20-8-6-5-7-9-20)41-24-14-11-22(12-15-24)33-30(36)21-10-17-26(38-2)27(18-21)39-3/h5-19,29H,4H2,1-3H3,(H,33,36)(H,34,35,37)
• InChIKey: XXWLNJLLPJYWKU-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 21171476) is N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is CCOc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3)c3ccccc3)sc2c1.

What is the InChIKey of N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?

The InChIKey is XXWLNJLLPJYWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5S2/c1-4-40-23-13-16-25-28(19-23)42-32(34-25)35-31(37)29(20-8-6-5-7-9-20)41-24-14-11-22(12-15-24)33-30(36)21-10-17-26(38-2)27(18-21)39-3/h5-19,29H,4H2,1-3H3,(H,33,36)(H,34,35,37).

What are the key properties of N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?

N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 599.73 g/mol, XLogP of 7.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 21171476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).