N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C35H32N4O7S2 — CID 19715241

About N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19715241) has the molecular formula C35H32N4O7S2 and a molecular weight of 684.80 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19715241
• Molecular Formula: C35H32N4O7S2
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.17
• IUPAC Name: N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccc2nc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4cc(OC)c(OC)cc4OC)NC(=O)c4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C35H32N4O7S2/c1-43-24-12-15-26-31(18-24)48-35(38-26)39-32(40)20-47-25-13-10-23(11-14-25)36-34(42)27(37-33(41)21-8-6-5-7-9-21)16-22-17-29(45-3)30(46-4)19-28(22)44-2/h5-19H,20H2,1-4H3,(H,36,42)(H,37,41)(H,38,39,40)/b27-16-
• InChIKey: MEMJTBKYGLYCSM-YUMHPJSZSA-N
• XLogP: 6.47
• TPSA: 137.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19715241) is N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-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-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1ccc2nc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4cc(OC)c(OC)cc4OC)NC(=O)c4ccccc4)cc3)sc2c1.

What is the InChIKey of N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is MEMJTBKYGLYCSM-YUMHPJSZSA-N. The full InChI is InChI=1S/C35H32N4O7S2/c1-43-24-12-15-26-31(18-24)48-35(38-26)39-32(40)20-47-25-13-10-23(11-14-25)36-34(42)27(37-33(41)21-8-6-5-7-9-21)16-22-17-29(45-3)30(46-4)19-28(22)44-2/h5-19H,20H2,1-4H3,(H,36,42)(H,37,41)(H,38,39,40)/b27-16-.

What are the key properties of N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 684.80 g/mol, XLogP of 6.47, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).