N-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C25H20N4O6S2 — CID 137463378

About N-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 137463378) has the molecular formula C25H20N4O6S2 and a molecular weight of 536.59 g/mol. Its IUPAC name is N-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• PubChem CID: 137463378
• Molecular Formula: C25H20N4O6S2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.08
• IUPAC Name: N-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• SMILES: CCCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccc(C#N)cc2OC)cc1
• InChI: InChI=1S/C25H20N4O6S2/c1-3-12-34-17-7-5-16(6-8-17)22-24(35-18-9-4-15(14-26)13-19(18)33-2)37-25(27-22)28-23(30)20-10-11-21(36-20)29(31)32/h4-11,13H,3,12H2,1-2H3,(H,27,28,30)
• InChIKey: BORVFRWJDDLOGS-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 136.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 137463378) is N-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

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

The canonical SMILES for N-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is CCCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccc(C#N)cc2OC)cc1.

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

The InChIKey is BORVFRWJDDLOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O6S2/c1-3-12-34-17-7-5-16(6-8-17)22-24(35-18-9-4-15(14-26)13-19(18)33-2)37-25(27-22)28-23(30)20-10-11-21(36-20)29(31)32/h4-11,13H,3,12H2,1-2H3,(H,27,28,30).

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

N-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-cyano-2-methoxyphenoxy)-4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 137463378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).