N-[(E)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C35H32N4O4S2 — CID 19320484

About N-[(E)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19320484) has the molecular formula C35H32N4O4S2 and a molecular weight of 636.80 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19320484
• Molecular Formula: C35H32N4O4S2
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.19
• IUPAC Name: N-[(E)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccc2nc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4ccc(C(C)C)cc4)NC(=O)c4ccccc4)c3)sc2c1
• InChI: InChI=1S/C35H32N4O4S2/c1-22(2)24-14-12-23(13-15-24)18-30(37-33(41)25-8-5-4-6-9-25)34(42)36-26-10-7-11-28(19-26)44-21-32(40)39-35-38-29-17-16-27(43-3)20-31(29)45-35/h4-20,22H,21H2,1-3H3,(H,36,42)(H,37,41)(H,38,39,40)/b30-18+
• InChIKey: GOEZUZNKORKHPQ-UXHLAJHPSA-N
• XLogP: 7.57
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	7.57
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-[(E)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19320484) is N-[(E)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is COc1ccc2nc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4ccc(C(C)C)cc4)NC(=O)c4ccccc4)c3)sc2c1.

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

The InChIKey is GOEZUZNKORKHPQ-UXHLAJHPSA-N. The full InChI is InChI=1S/C35H32N4O4S2/c1-22(2)24-14-12-23(13-15-24)18-30(37-33(41)25-8-5-4-6-9-25)34(42)36-26-10-7-11-28(19-26)44-21-32(40)39-35-38-29-17-16-27(43-3)20-31(29)45-35/h4-20,22H,21H2,1-3H3,(H,36,42)(H,37,41)(H,38,39,40)/b30-18+.

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

N-[(E)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 636.80 g/mol, XLogP of 7.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).