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

N-[(Z)-1-(3-methoxyphenyl)-3-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320087) has the molecular formula C39H32N4O4S2 and a molecular weight of 684.84 g/mol. Its IUPAC name is N-[(Z)-1-(3-methoxyphenyl)-3-[3-[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-(3-methoxyphenyl)-3-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19320087
Molecular Formula	C39H32N4O4S2
Molecular Weight	684.84 g/mol
Exact Mass	684.19
IUPAC Name	N-[(Z)-1-(3-methoxyphenyl)-3-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc4ccc(C)cc4s3)c3ccccc3)c2)c1
InChI	InChI=1S/C39H32N4O4S2/c1-25-19-20-32-34(21-25)49-39(42-32)43-38(46)35(27-12-5-3-6-13-27)48-31-18-10-16-29(24-31)40-37(45)33(23-26-11-9-17-30(22-26)47-2)41-36(44)28-14-7-4-8-15-28/h3-24,35H,1-2H3,(H,40,45)(H,41,44)(H,42,43,46)/b33-23-
InChIKey	JBFFVTJWGIRWBO-SNCSUOKWSA-N
XLogP	8.50
TPSA	109.42 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	8.50
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-(3-methoxyphenyl)-3-[3-[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-(3-methoxyphenyl)-3-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19320087) is N-[(Z)-1-(3-methoxyphenyl)-3-[3-[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-(3-methoxyphenyl)-3-[3-[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-(3-methoxyphenyl)-3-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc4ccc(C)cc4s3)c3ccccc3)c2)c1.

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

The InChIKey is JBFFVTJWGIRWBO-SNCSUOKWSA-N. The full InChI is InChI=1S/C39H32N4O4S2/c1-25-19-20-32-34(21-25)49-39(42-32)43-38(46)35(27-12-5-3-6-13-27)48-31-18-10-16-29(24-31)40-37(45)33(23-26-11-9-17-30(22-26)47-2)41-36(44)28-14-7-4-8-15-28/h3-24,35H,1-2H3,(H,40,45)(H,41,44)(H,42,43,46)/b33-23-.

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

N-[(Z)-1-(3-methoxyphenyl)-3-[3-[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 684.84 g/mol, XLogP of 8.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-methoxyphenyl)-3-[3-[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 19320087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).