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

C36H32N4O5S2 — CID 22192112

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

N-[(Z)-1-(3-methoxyphenyl)-3-[4-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192112) has the molecular formula C36H32N4O5S2 and a molecular weight of 664.81 g/mol. Its IUPAC name is N-[(Z)-1-(3-methoxyphenyl)-3-[4-[1-[[4-(2-methoxyphenyl)-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-[4-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192112
• Molecular Formula: C36H32N4O5S2
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.18
• IUPAC Name: N-[(Z)-1-(3-methoxyphenyl)-3-[4-[1-[[4-(2-methoxyphenyl)-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)Nc2ccc(SC(C)C(=O)Nc3nc(-c4ccccc4OC)cs3)cc2)c1
• InChI: InChI=1S/C36H32N4O5S2/c1-23(33(41)40-36-39-31(22-46-36)29-14-7-8-15-32(29)45-3)47-28-18-16-26(17-19-28)37-35(43)30(21-24-10-9-13-27(20-24)44-2)38-34(42)25-11-5-4-6-12-25/h4-23H,1-3H3,(H,37,43)(H,38,42)(H,39,40,41)/b30-21-
• InChIKey: GZHYPNIRSVBOQS-OFWBYEQRSA-N
• XLogP: 7.36
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	7.36
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)-1-(3-methoxyphenyl)-3-[4-[1-[[4-(2-methoxyphenyl)-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-[4-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22192112) is N-[(Z)-1-(3-methoxyphenyl)-3-[4-[1-[[4-(2-methoxyphenyl)-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-[4-[1-[[4-(2-methoxyphenyl)-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-[4-[1-[[4-(2-methoxyphenyl)-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)Nc2ccc(SC(C)C(=O)Nc3nc(-c4ccccc4OC)cs3)cc2)c1.

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

The InChIKey is GZHYPNIRSVBOQS-OFWBYEQRSA-N. The full InChI is InChI=1S/C36H32N4O5S2/c1-23(33(41)40-36-39-31(22-46-36)29-14-7-8-15-32(29)45-3)47-28-18-16-26(17-19-28)37-35(43)30(21-24-10-9-13-27(20-24)44-2)38-34(42)25-11-5-4-6-12-25/h4-23H,1-3H3,(H,37,43)(H,38,42)(H,39,40,41)/b30-21-.

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

N-[(Z)-1-(3-methoxyphenyl)-3-[4-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 664.81 g/mol, XLogP of 7.36, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-methoxyphenyl)-3-[4-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).