N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

C24H17BrN4O4S2 — CID 18900022

About N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18900022) has the molecular formula C24H17BrN4O4S2 and a molecular weight of 569.46 g/mol. Its IUPAC name is N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 18900022
• Molecular Formula: C24H17BrN4O4S2
• Molecular Weight: 569.46 g/mol
• Exact Mass: 567.99
• IUPAC Name: N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: O=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C24H17BrN4O4S2/c25-17-9-7-15(8-10-17)21-13-35-24(27-21)28-22(30)14-34-20-6-2-4-18(12-20)26-23(31)16-3-1-5-19(11-16)29(32)33/h1-13H,14H2,(H,26,31)(H,27,28,30)
• InChIKey: DNNOLFISQRSVTO-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.46
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 18900022) is N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?

The canonical SMILES for N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?

The InChIKey is DNNOLFISQRSVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O4S2/c25-17-9-7-15(8-10-17)21-13-35-24(27-21)28-22(30)14-34-20-6-2-4-18(12-20)26-23(31)16-3-1-5-19(11-16)29(32)33/h1-13H,14H2,(H,26,31)(H,27,28,30).

What are the key properties of N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?

N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 569.46 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18900022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).