N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C35H32N4O6S3 — CID 22192973

About N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22192973) has the molecular formula C35H32N4O6S3 and a molecular weight of 700.86 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22192973
• Molecular Formula: C35H32N4O6S3
• Molecular Weight: 700.86 g/mol
• Exact Mass: 700.15
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2nc(-c3cccs3)cs2)cc1
• InChI: InChI=1S/C35H32N4O6S3/c1-21(32(40)39-35-38-27(20-47-35)31-11-8-16-46-31)48-25-14-12-24(13-15-25)36-34(42)26(37-33(41)22-9-6-5-7-10-22)17-23-18-29(44-3)30(45-4)19-28(23)43-2/h5-21H,1-4H3,(H,36,42)(H,37,41)(H,38,39,40)/b26-17-
• InChIKey: XAVZMPGJENTPTI-ONUIUJJFSA-N
• XLogP: 7.43
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22192973) is N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2nc(-c3cccs3)cs2)cc1.

What is the InChIKey of N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is XAVZMPGJENTPTI-ONUIUJJFSA-N. The full InChI is InChI=1S/C35H32N4O6S3/c1-21(32(40)39-35-38-27(20-47-35)31-11-8-16-46-31)48-25-14-12-24(13-15-25)36-34(42)26(37-33(41)22-9-6-5-7-10-22)17-23-18-29(44-3)30(45-4)19-28(23)43-2/h5-21H,1-4H3,(H,36,42)(H,37,41)(H,38,39,40)/b26-17-.

What are the key properties of N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 700.86 g/mol, XLogP of 7.43, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).