N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H27ClN4O4S2 — CID 19713533

About N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19713533) has the molecular formula C33H27ClN4O4S2 and a molecular weight of 643.19 g/mol. Its IUPAC name is N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19713533
• Molecular Formula: C33H27ClN4O4S2
• Molecular Weight: 643.19 g/mol
• Exact Mass: 642.12
• IUPAC Name: N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc2nc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4ccccc4Cl)NC(=O)c4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C33H27ClN4O4S2/c1-2-42-24-14-17-27-29(19-24)44-33(37-27)38-30(39)20-43-25-15-12-23(13-16-25)35-32(41)28(18-22-10-6-7-11-26(22)34)36-31(40)21-8-4-3-5-9-21/h3-19H,2,20H2,1H3,(H,35,41)(H,36,40)(H,37,38,39)/b28-18-
• InChIKey: FKAOEXGMEHNJME-VEILYXNESA-N
• XLogP: 7.49
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• 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-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19713533) is N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc2nc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4ccccc4Cl)NC(=O)c4ccccc4)cc3)sc2c1.

What is the InChIKey of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FKAOEXGMEHNJME-VEILYXNESA-N. The full InChI is InChI=1S/C33H27ClN4O4S2/c1-2-42-24-14-17-27-29(19-24)44-33(37-27)38-30(39)20-43-25-15-12-23(13-16-25)35-32(41)28(18-22-10-6-7-11-26(22)34)36-31(40)21-8-4-3-5-9-21/h3-19H,2,20H2,1H3,(H,35,41)(H,36,40)(H,37,38,39)/b28-18-.

What are the key properties of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 643.19 g/mol, XLogP of 7.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).