N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C38H30N4O4S2 — CID 19713436

About N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19713436) has the molecular formula C38H30N4O4S2 and a molecular weight of 670.82 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19713436
• Molecular Formula: C38H30N4O4S2
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.17
• IUPAC Name: N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: COc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccccc4)NC(=O)c4ccccc4)cc3)c3ccccc3)sc2c1
• InChI: InChI=1S/C38H30N4O4S2/c1-46-29-19-22-31-33(24-29)48-38(41-31)42-37(45)34(26-13-7-3-8-14-26)47-30-20-17-28(18-21-30)39-36(44)32(23-25-11-5-2-6-12-25)40-35(43)27-15-9-4-10-16-27/h2-24,34H,1H3,(H,39,44)(H,40,43)(H,41,42,45)/b32-23-
• InChIKey: QDZZSUFASGZCIH-SJIPCVTESA-N
• XLogP: 8.19
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19713436) is N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is COc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccccc4)NC(=O)c4ccccc4)cc3)c3ccccc3)sc2c1.

What is the InChIKey of N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is QDZZSUFASGZCIH-SJIPCVTESA-N. The full InChI is InChI=1S/C38H30N4O4S2/c1-46-29-19-22-31-33(24-29)48-38(41-31)42-37(45)34(26-13-7-3-8-14-26)47-30-20-17-28(18-21-30)39-36(44)32(23-25-11-5-2-6-12-25)40-35(43)27-15-9-4-10-16-27/h2-24,34H,1H3,(H,39,44)(H,40,43)(H,41,42,45)/b32-23-.

What are the key properties of N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 670.82 g/mol, XLogP of 8.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).