N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C29H25BrN4O3S2 — CID 19321503

About N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19321503) has the molecular formula C29H25BrN4O3S2 and a molecular weight of 621.58 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19321503
• Molecular Formula: C29H25BrN4O3S2
• Molecular Weight: 621.58 g/mol
• Exact Mass: 620.06
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nccs1
• InChI: InChI=1S/C29H25BrN4O3S2/c1-2-25(28(37)34-29-31-15-16-38-29)39-23-10-6-9-22(18-23)32-27(36)24(17-19-11-13-21(30)14-12-19)33-26(35)20-7-4-3-5-8-20/h3-18,25H,2H2,1H3,(H,32,36)(H,33,35)(H,31,34,37)/b24-17-
• InChIKey: PQGBKDAQTOQOLF-ULJHMMPZSA-N
• XLogP: 6.82
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.58
LogP ≤ 5	6.82
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-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19321503) is N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nccs1.

What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is PQGBKDAQTOQOLF-ULJHMMPZSA-N. The full InChI is InChI=1S/C29H25BrN4O3S2/c1-2-25(28(37)34-29-31-15-16-38-29)39-23-10-6-9-22(18-23)32-27(36)24(17-19-11-13-21(30)14-12-19)33-26(35)20-7-4-3-5-8-20/h3-18,25H,2H2,1H3,(H,32,36)(H,33,35)(H,31,34,37)/b24-17-.

What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 621.58 g/mol, XLogP of 6.82, 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-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).