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

C22H20N4O4S2 — CID 18899067

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

N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 18899067) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• PubChem CID: 18899067
• Molecular Formula: C22H20N4O4S2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.09
• IUPAC Name: N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• SMILES: CC(Sc1cccc(NC(=O)C2CC2)c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C22H20N4O4S2/c1-13(32-18-7-3-5-16(11-18)23-21(28)14-8-9-14)20(27)25-22-24-19(12-31-22)15-4-2-6-17(10-15)26(29)30/h2-7,10-14H,8-9H2,1H3,(H,23,28)(H,24,25,27)
• InChIKey: XBBQELZYJGMDTA-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	5.19
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-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 18899067) is N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide is CC(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-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The InChIKey is XBBQELZYJGMDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-13(32-18-7-3-5-16(11-18)23-21(28)14-8-9-14)20(27)25-22-24-19(12-31-22)15-4-2-6-17(10-15)26(29)30/h2-7,10-14H,8-9H2,1H3,(H,23,28)(H,24,25,27).

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

N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 468.56 g/mol, XLogP of 5.19, 8 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-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 18899067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).