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

C33H27ClN4O4S2 — CID 19319026

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

N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319026) has the molecular formula C33H27ClN4O4S2 and a molecular weight of 643.19 g/mol. Its IUPAC name is N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319026
• Molecular Formula: C33H27ClN4O4S2
• Molecular Weight: 643.19 g/mol
• Exact Mass: 642.12
• IUPAC Name: N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc2nc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4ccccc4Cl)NC(=O)c4ccccc4)c3)sc2c1
• InChI: InChI=1S/C33H27ClN4O4S2/c1-20(30(39)38-33-37-27-16-15-24(42-2)19-29(27)44-33)43-25-13-8-12-23(18-25)35-32(41)28(17-22-11-6-7-14-26(22)34)36-31(40)21-9-4-3-5-10-21/h3-20H,1-2H3,(H,35,41)(H,36,40)(H,37,38,39)/b28-17+
• InChIKey: MXCZEKDNBKOTCP-OGLMXYFKSA-N
• XLogP: 7.49
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.19
LogP ≤ 5	7.49
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)-1-(2-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319026) is N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc2nc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4ccccc4Cl)NC(=O)c4ccccc4)c3)sc2c1.

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

The InChIKey is MXCZEKDNBKOTCP-OGLMXYFKSA-N. The full InChI is InChI=1S/C33H27ClN4O4S2/c1-20(30(39)38-33-37-27-16-15-24(42-2)19-29(27)44-33)43-25-13-8-12-23(18-25)35-32(41)28(17-22-11-6-7-14-26(22)34)36-31(40)21-9-4-3-5-10-21/h3-20H,1-2H3,(H,35,41)(H,36,40)(H,37,38,39)/b28-17+.

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

N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 643.19 g/mol, XLogP of 7.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).