5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C24H18F3N3O6S2 — CID 137463405

About 5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide

5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 137463405) has the molecular formula C24H18F3N3O6S2 and a molecular weight of 565.55 g/mol. Its IUPAC name is 5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 137463405
• Molecular Formula: C24H18F3N3O6S2
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.06
• IUPAC Name: 5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: CCCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C24H18F3N3O6S2/c1-2-13-34-15-5-3-14(4-6-15)20-22(35-16-7-9-17(10-8-16)36-24(25,26)27)38-23(28-20)29-21(31)18-11-12-19(37-18)30(32)33/h3-12H,2,13H2,1H3,(H,28,29,31)
• InChIKey: QNIJSQBXYBIFQD-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 137463405) is 5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide is CCCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of 5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is QNIJSQBXYBIFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O6S2/c1-2-13-34-15-5-3-14(4-6-15)20-22(35-16-7-9-17(10-8-16)36-24(25,26)27)38-23(28-20)29-21(31)18-11-12-19(37-18)30(32)33/h3-12H,2,13H2,1H3,(H,28,29,31).

What are the key properties of 5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 565.55 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-N-[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 137463405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).