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

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

N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191372) has the molecular formula C34H27ClN4O4S2 and a molecular weight of 655.20 g/mol. Its IUPAC name is N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-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-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	22191372
Molecular Formula	C34H27ClN4O4S2
Molecular Weight	655.20 g/mol
Exact Mass	654.12
IUPAC Name	N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4ccccc4Cl)NC(=O)c4ccccc4)cc3)n2)cc1
InChI	InChI=1S/C34H27ClN4O4S2/c1-43-26-15-11-22(12-16-26)30-20-45-34(38-30)39-31(40)21-44-27-17-13-25(14-18-27)36-33(42)29(19-24-9-5-6-10-28(24)35)37-32(41)23-7-3-2-4-8-23/h2-20H,21H2,1H3,(H,36,42)(H,37,41)(H,38,39,40)/b29-19-
InChIKey	USEDDFMUPOWOTK-CEUNXORHSA-N
XLogP	7.61
TPSA	109.42 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.20
LogP ≤ 5	7.61
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-(2-chlorophenyl)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-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-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191372) is N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-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-[[4-(4-methoxyphenyl)-1,3-thiazol-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-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4ccccc4Cl)NC(=O)c4ccccc4)cc3)n2)cc1.

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

The InChIKey is USEDDFMUPOWOTK-CEUNXORHSA-N. The full InChI is InChI=1S/C34H27ClN4O4S2/c1-43-26-15-11-22(12-16-26)30-20-45-34(38-30)39-31(40)21-44-27-17-13-25(14-18-27)36-33(42)29(19-24-9-5-6-10-28(24)35)37-32(41)23-7-3-2-4-8-23/h2-20H,21H2,1H3,(H,36,42)(H,37,41)(H,38,39,40)/b29-19-.

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

N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 655.20 g/mol, XLogP of 7.61, 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-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).