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

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

N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19713666) has the molecular formula C39H31ClN4O4S2 and a molecular weight of 719.29 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19713666
Molecular Formula	C39H31ClN4O4S2
Molecular Weight	719.29 g/mol
Exact Mass	718.15
IUPAC Name	N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	CCOc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccc(Cl)cc4)NC(=O)c4ccccc4)cc3)c3ccccc3)sc2c1
InChI	InChI=1S/C39H31ClN4O4S2/c1-2-48-30-19-22-32-34(24-30)50-39(43-32)44-38(47)35(26-9-5-3-6-10-26)49-31-20-17-29(18-21-31)41-37(46)33(23-25-13-15-28(40)16-14-25)42-36(45)27-11-7-4-8-12-27/h3-24,35H,2H2,1H3,(H,41,46)(H,42,45)(H,43,44,47)/b33-23-
InChIKey	XUVXCLUCWWSYHT-SNCSUOKWSA-N
XLogP	9.23
TPSA	109.42 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.29
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19713666) is N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccc(Cl)cc4)NC(=O)c4ccccc4)cc3)c3ccccc3)sc2c1.

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

The InChIKey is XUVXCLUCWWSYHT-SNCSUOKWSA-N. The full InChI is InChI=1S/C39H31ClN4O4S2/c1-2-48-30-19-22-32-34(24-30)50-39(43-32)44-38(47)35(26-9-5-3-6-10-26)49-31-20-17-29(18-21-31)41-37(46)33(23-25-13-15-28(40)16-14-25)42-36(45)27-11-7-4-8-12-27/h3-24,35H,2H2,1H3,(H,41,46)(H,42,45)(H,43,44,47)/b33-23-.

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

N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 719.29 g/mol, XLogP of 9.23, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).