N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C29H26BrN5O3S3 — CID 19715458

About N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19715458) has the molecular formula C29H26BrN5O3S3 and a molecular weight of 668.66 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19715458
• Molecular Formula: C29H26BrN5O3S3
• Molecular Weight: 668.66 g/mol
• Exact Mass: 667.04
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCSc1nsc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)cc2)n1
• InChI: InChI=1S/C29H26BrN5O3S3/c1-3-39-29-34-28(41-35-29)33-25(36)18(2)40-23-15-13-22(14-16-23)31-27(38)24(17-19-9-11-21(30)12-10-19)32-26(37)20-7-5-4-6-8-20/h4-18H,3H2,1-2H3,(H,31,38)(H,32,37)(H,33,34,35,36)/b24-17-
• InChIKey: SWULGKWQHMXGOS-ULJHMMPZSA-N
• XLogP: 6.94
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.66
LogP ≤ 5	6.94
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-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19715458) is N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-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-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCSc1nsc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)cc2)n1.

What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SWULGKWQHMXGOS-ULJHMMPZSA-N. The full InChI is InChI=1S/C29H26BrN5O3S3/c1-3-39-29-34-28(41-35-29)33-25(36)18(2)40-23-15-13-22(14-16-23)31-27(38)24(17-19-9-11-21(30)12-10-19)32-26(37)20-7-5-4-6-8-20/h4-18H,3H2,1-2H3,(H,31,38)(H,32,37)(H,33,34,35,36)/b24-17-.

What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 668.66 g/mol, XLogP of 6.94, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).