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

C34H26Br2N4O3S2 — CID 19304525

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

N-[(Z)-1-(4-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19304525) has the molecular formula C34H26Br2N4O3S2 and a molecular weight of 762.55 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-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-(4-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19304525
• Molecular Formula: C34H26Br2N4O3S2
• Molecular Weight: 762.55 g/mol
• Exact Mass: 759.98
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C34H26Br2N4O3S2/c1-21(31(41)40-34-39-30(20-44-34)23-12-16-26(36)17-13-23)45-28-9-5-8-27(19-28)37-33(43)29(18-22-10-14-25(35)15-11-22)38-32(42)24-6-3-2-4-7-24/h2-21H,1H3,(H,37,43)(H,38,42)(H,39,40,41)/b29-18-
• InChIKey: BVBGXFUPZFDEHI-MIXAMLLLSA-N
• XLogP: 8.86
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.55
LogP ≤ 5	8.86
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)-1-(4-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-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-(4-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19304525) is N-[(Z)-1-(4-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-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-(4-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-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-(4-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1.

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

The InChIKey is BVBGXFUPZFDEHI-MIXAMLLLSA-N. The full InChI is InChI=1S/C34H26Br2N4O3S2/c1-21(31(41)40-34-39-30(20-44-34)23-12-16-26(36)17-13-23)45-28-9-5-8-27(19-28)37-33(43)29(18-22-10-14-25(35)15-11-22)38-32(42)24-6-3-2-4-7-24/h2-21H,1H3,(H,37,43)(H,38,42)(H,39,40,41)/b29-18-.

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

N-[(Z)-1-(4-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 762.55 g/mol, XLogP of 8.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).