N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C39H32N4O5S2 — CID 19319731

About N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319731) has the molecular formula C39H32N4O5S2 and a molecular weight of 700.84 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319731
• Molecular Formula: C39H32N4O5S2
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.18
• IUPAC Name: N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc4ccccc4s3)c3ccccc3)c2)c1
• InChI: InChI=1S/C39H32N4O5S2/c1-47-29-20-21-33(48-2)27(22-29)23-32(41-36(44)26-14-7-4-8-15-26)37(45)40-28-16-11-17-30(24-28)49-35(25-12-5-3-6-13-25)38(46)43-39-42-31-18-9-10-19-34(31)50-39/h3-24,35H,1-2H3,(H,40,45)(H,41,44)(H,42,43,46)/b32-23+
• InChIKey: BHFFOEAZINWFQR-AWSUPERCSA-N
• XLogP: 8.20
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19319731) is N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc4ccccc4s3)c3ccccc3)c2)c1.

What is the InChIKey of N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BHFFOEAZINWFQR-AWSUPERCSA-N. The full InChI is InChI=1S/C39H32N4O5S2/c1-47-29-20-21-33(48-2)27(22-29)23-32(41-36(44)26-14-7-4-8-15-26)37(45)40-28-16-11-17-30(24-28)49-35(25-12-5-3-6-13-25)38(46)43-39-42-31-18-9-10-19-34(31)50-39/h3-24,35H,1-2H3,(H,40,45)(H,41,44)(H,42,43,46)/b32-23+.

What are the key properties of N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 700.84 g/mol, XLogP of 8.20, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).