N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

About N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22192145) has the molecular formula C38H30N4O4S3 and a molecular weight of 702.88 g/mol. Its IUPAC name is N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID	22192145
Molecular Formula	C38H30N4O4S3
Molecular Weight	702.88 g/mol
Exact Mass	702.14
IUPAC Name	N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILES	COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3nc(-c4cccs4)cs3)c3ccccc3)cc2)c1
InChI	InChI=1S/C38H30N4O4S3/c1-46-29-15-8-10-25(22-29)23-31(40-35(43)27-13-6-3-7-14-27)36(44)39-28-17-19-30(20-18-28)49-34(26-11-4-2-5-12-26)37(45)42-38-41-32(24-48-38)33-16-9-21-47-33/h2-24,34H,1H3,(H,39,44)(H,40,43)(H,41,42,45)/b31-23-
InChIKey	ZHTWYWDDTDAQRT-SXBRIOAWSA-N
XLogP	8.76
TPSA	109.42 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22192145) is N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3nc(-c4cccs4)cs3)c3ccccc3)cc2)c1.

What is the InChIKey of N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is ZHTWYWDDTDAQRT-SXBRIOAWSA-N. The full InChI is InChI=1S/C38H30N4O4S3/c1-46-29-15-8-10-25(22-29)23-31(40-35(43)27-13-6-3-7-14-27)36(44)39-28-17-19-30(20-18-28)49-34(26-11-4-2-5-12-26)37(45)42-38-41-32(24-48-38)33-16-9-21-47-33/h2-24,34H,1H3,(H,39,44)(H,40,43)(H,41,42,45)/b31-23-.

What are the key properties of N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 702.88 g/mol, XLogP of 8.76, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).