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

C33H28N4O4S3 — CID 22192597

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

N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22192597) has the molecular formula C33H28N4O4S3 and a molecular weight of 640.81 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22192597
• Molecular Formula: C33H28N4O4S3
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.13
• IUPAC Name: N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4ccsc4)NC(=O)c4ccccc4)cc3)n2)c1
• InChI: InChI=1S/C33H28N4O4S3/c1-21(30(38)37-33-36-29(20-43-33)24-9-6-10-26(18-24)41-2)44-27-13-11-25(12-14-27)34-32(40)28(17-22-15-16-42-19-22)35-31(39)23-7-4-3-5-8-23/h3-21H,1-2H3,(H,34,40)(H,35,39)(H,36,37,38)/b28-17-
• InChIKey: SVOBXPPXGOWSRO-QRQIAZFYSA-N
• XLogP: 7.41
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 22192597) is N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is COc1cccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4ccsc4)NC(=O)c4ccccc4)cc3)n2)c1.

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

The InChIKey is SVOBXPPXGOWSRO-QRQIAZFYSA-N. The full InChI is InChI=1S/C33H28N4O4S3/c1-21(30(38)37-33-36-29(20-43-33)24-9-6-10-26(18-24)41-2)44-27-13-11-25(12-14-27)34-32(40)28(17-22-15-16-42-19-22)35-31(39)23-7-4-3-5-8-23/h3-21H,1-2H3,(H,34,40)(H,35,39)(H,36,37,38)/b28-17-.

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

N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 640.81 g/mol, XLogP of 7.41, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).