N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C23H22N4O4S2 — CID 18899103

About N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 18899103) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• PubChem CID: 18899103
• Molecular Formula: C23H22N4O4S2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.11
• IUPAC Name: N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• SMILES: CCC(Sc1cccc(NC(=O)C2CC2)c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C23H22N4O4S2/c1-2-20(33-18-8-4-6-16(12-18)24-21(28)14-9-10-14)22(29)26-23-25-19(13-32-23)15-5-3-7-17(11-15)27(30)31/h3-8,11-14,20H,2,9-10H2,1H3,(H,24,28)(H,25,26,29)
• InChIKey: ZWICKRDSORUUNS-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	5.58
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-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 18899103) is N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide is CCC(Sc1cccc(NC(=O)C2CC2)c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The InChIKey is ZWICKRDSORUUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-2-20(33-18-8-4-6-16(12-18)24-21(28)14-9-10-14)22(29)26-23-25-19(13-32-23)15-5-3-7-17(11-15)27(30)31/h3-8,11-14,20H,2,9-10H2,1H3,(H,24,28)(H,25,26,29).

What are the key properties of N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 482.59 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 18899103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).