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

C39H32N4O4S2 — CID 19714937

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

N-[(Z)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19714937) has the molecular formula C39H32N4O4S2 and a molecular weight of 684.84 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19714937
• Molecular Formula: C39H32N4O4S2
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.19
• IUPAC Name: N-[(Z)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4ccc(-c5ccccc5)cc4)NC(=O)c4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C39H32N4O4S2/c1-25(36(44)43-39-42-33-22-19-31(47-2)24-35(33)49-39)48-32-20-17-30(18-21-32)40-38(46)34(41-37(45)29-11-7-4-8-12-29)23-26-13-15-28(16-14-26)27-9-5-3-6-10-27/h3-25H,1-2H3,(H,40,46)(H,41,45)(H,42,43,44)/b34-23-
• InChIKey: TYALSGOAVMXPNZ-XSVYLIDLSA-N
• XLogP: 8.50
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	8.50
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-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19714937) is N-[(Z)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is COc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4ccc(-c5ccccc5)cc4)NC(=O)c4ccccc4)cc3)sc2c1.

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

The InChIKey is TYALSGOAVMXPNZ-XSVYLIDLSA-N. The full InChI is InChI=1S/C39H32N4O4S2/c1-25(36(44)43-39-42-33-22-19-31(47-2)24-35(33)49-39)48-32-20-17-30(18-21-32)40-38(46)34(41-37(45)29-11-7-4-8-12-29)23-26-13-15-28(16-14-26)27-9-5-3-6-10-27/h3-25H,1-2H3,(H,40,46)(H,41,45)(H,42,43,44)/b34-23-.

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

N-[(Z)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 684.84 g/mol, XLogP of 8.50, 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-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).