N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C35H32N4O5S2 — CID 19319998

About N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319998) has the molecular formula C35H32N4O5S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319998
• Molecular Formula: C35H32N4O5S2
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.18
• IUPAC Name: N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc2ccc(OC)cc2s1
• InChI: InChI=1S/C35H32N4O5S2/c1-4-30(34(42)39-35-38-27-18-17-25(43-2)21-31(27)46-35)45-26-15-10-14-24(20-26)36-33(41)28(19-23-13-8-9-16-29(23)44-3)37-32(40)22-11-6-5-7-12-22/h5-21,30H,4H2,1-3H3,(H,36,41)(H,37,40)(H,38,39,42)/b28-19+
• InChIKey: UTZTXCRYPXRQQN-TURZUDJPSA-N
• XLogP: 7.23
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	7.23
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-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19319998) is N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc2ccc(OC)cc2s1.

What is the InChIKey of N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is UTZTXCRYPXRQQN-TURZUDJPSA-N. The full InChI is InChI=1S/C35H32N4O5S2/c1-4-30(34(42)39-35-38-27-18-17-25(43-2)21-31(27)46-35)45-26-15-10-14-24(20-26)36-33(41)28(19-23-13-8-9-16-29(23)44-3)37-32(40)22-11-6-5-7-12-22/h5-21,30H,4H2,1-3H3,(H,36,41)(H,37,40)(H,38,39,42)/b28-19+.

What are the key properties of N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 652.80 g/mol, XLogP of 7.23, 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-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).