N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-methyl-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-methyl-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-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19713663) has the molecular formula C38H29ClN4O3S2 and a molecular weight of 689.26 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-methyl-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-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19713663
Molecular Formula	C38H29ClN4O3S2
Molecular Weight	689.26 g/mol
Exact Mass	688.14
IUPAC Name	N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	Cc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccc(Cl)cc4)NC(=O)c4ccccc4)cc3)c3ccccc3)sc2c1
InChI	InChI=1S/C38H29ClN4O3S2/c1-24-12-21-31-33(22-24)48-38(42-31)43-37(46)34(26-8-4-2-5-9-26)47-30-19-17-29(18-20-30)40-36(45)32(23-25-13-15-28(39)16-14-25)41-35(44)27-10-6-3-7-11-27/h2-23,34H,1H3,(H,40,45)(H,41,44)(H,42,43,46)/b32-23-
InChIKey	WQQDCXYXUPWPGH-SJIPCVTESA-N
XLogP	9.14
TPSA	100.19 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.26
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-methyl-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-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19713663) is N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-methyl-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-methyl-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-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc2nc(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-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is WQQDCXYXUPWPGH-SJIPCVTESA-N. The full InChI is InChI=1S/C38H29ClN4O3S2/c1-24-12-21-31-33(22-24)48-38(42-31)43-37(46)34(26-8-4-2-5-9-26)47-30-19-17-29(18-20-30)40-36(45)32(23-25-13-15-28(39)16-14-25)41-35(44)27-10-6-3-7-11-27/h2-23,34H,1H3,(H,40,45)(H,41,44)(H,42,43,46)/b32-23-.

What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-methyl-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-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 689.26 g/mol, XLogP of 9.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).