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

C35H30N4O3S2 — CID 19301938

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

N-[(Z)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19301938) has the molecular formula C35H30N4O3S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19301938
• Molecular Formula: C35H30N4O3S2
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.18
• IUPAC Name: N-[(Z)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C/c4ccccc4)NC(=O)c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C35H30N4O3S2/c1-23-16-18-26(19-17-23)31-22-43-35(38-31)39-32(40)24(2)44-29-15-9-14-28(21-29)36-34(42)30(20-25-10-5-3-6-11-25)37-33(41)27-12-7-4-8-13-27/h3-22,24H,1-2H3,(H,36,42)(H,37,41)(H,38,39,40)/b30-20-
• InChIKey: HEJFCKSRKFYQSH-COEJQBHMSA-N
• XLogP: 7.65
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19301938) is N-[(Z)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is Cc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C/c4ccccc4)NC(=O)c4ccccc4)c3)n2)cc1.

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

The InChIKey is HEJFCKSRKFYQSH-COEJQBHMSA-N. The full InChI is InChI=1S/C35H30N4O3S2/c1-23-16-18-26(19-17-23)31-22-43-35(38-31)39-32(40)24(2)44-29-15-9-14-28(21-29)36-34(42)30(20-25-10-5-3-6-11-25)37-33(41)27-12-7-4-8-13-27/h3-22,24H,1-2H3,(H,36,42)(H,37,41)(H,38,39,40)/b30-20-.

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

N-[(Z)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 618.78 g/mol, XLogP of 7.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).