N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C24H21N3O6S2 — CID 137463830

About N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 137463830) has the molecular formula C24H21N3O6S2 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• PubChem CID: 137463830
• Molecular Formula: C24H21N3O6S2
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.09
• IUPAC Name: N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• SMILES: CCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccccc2)c(OCC)c1
• InChI: InChI=1S/C24H21N3O6S2/c1-3-31-16-10-11-17(18(14-16)32-4-2)21-23(33-15-8-6-5-7-9-15)35-24(25-21)26-22(28)19-12-13-20(34-19)27(29)30/h5-14H,3-4H2,1-2H3,(H,25,26,28)
• InChIKey: SBCXUHBABJPYBX-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	6.62
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 N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 137463830) is N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

What is the SMILES notation for N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The canonical SMILES for N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is CCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccccc2)c(OCC)c1.

What is the InChIKey of N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The InChIKey is SBCXUHBABJPYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S2/c1-3-31-16-10-11-17(18(14-16)32-4-2)21-23(33-15-8-6-5-7-9-15)35-24(25-21)26-22(28)19-12-13-20(34-19)27(29)30/h5-14H,3-4H2,1-2H3,(H,25,26,28).

What are the key properties of N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-diethoxyphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 137463830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).