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

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

N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19303090) has the molecular formula C36H32N4O4S2 and a molecular weight of 648.81 g/mol. Its IUPAC name is N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19303090
Molecular Formula	C36H32N4O4S2
Molecular Weight	648.81 g/mol
Exact Mass	648.19
IUPAC Name	N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(-c4ccc(C)cc4)cs3)c2)c1
InChI	InChI=1S/C36H32N4O4S2/c1-23-15-17-26(18-16-23)32-22-45-36(39-32)40-33(41)24(2)46-30-14-8-12-28(21-30)37-35(43)31(20-25-9-7-13-29(19-25)44-3)38-34(42)27-10-5-4-6-11-27/h4-22,24H,1-3H3,(H,37,43)(H,38,42)(H,39,40,41)/b31-20-
InChIKey	HQJXMCSRTDAEHA-GTWSWNCMSA-N
XLogP	7.66
TPSA	109.42 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	7.66
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-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19303090) is N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(-c4ccc(C)cc4)cs3)c2)c1.

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

The InChIKey is HQJXMCSRTDAEHA-GTWSWNCMSA-N. The full InChI is InChI=1S/C36H32N4O4S2/c1-23-15-17-26(18-16-23)32-22-45-36(39-32)40-33(41)24(2)46-30-14-8-12-28(21-30)37-35(43)31(20-25-9-7-13-29(19-25)44-3)38-34(42)27-10-5-4-6-11-27/h4-22,24H,1-3H3,(H,37,43)(H,38,42)(H,39,40,41)/b31-20-.

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

N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 648.81 g/mol, XLogP of 7.66, 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-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).