2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile

C21H17N3O4S — CID 4232581

About 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile

2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 4232581) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
• PubChem CID: 4232581
• Molecular Formula: C21H17N3O4S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.09
• IUPAC Name: 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
• SMILES: CCc1ccc(-c2csc(C(C#N)=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)cc1
• InChI: InChI=1S/C21H17N3O4S/c1-3-13-4-6-15(7-5-13)17-12-29-21(23-17)16(11-22)8-14-9-18(24(26)27)20(25)19(10-14)28-2/h4-10,12,25H,3H2,1-2H3
• InChIKey: ZEXXDSKYJAXRPD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 109.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile (CID 4232581) is 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile.

What is the SMILES notation for 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?

The canonical SMILES for 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile is CCc1ccc(-c2csc(C(C#N)=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)cc1.

What is the InChIKey of 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?

The InChIKey is ZEXXDSKYJAXRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-3-13-4-6-15(7-5-13)17-12-29-21(23-17)16(11-22)8-14-9-18(24(26)27)20(25)19(10-14)28-2/h4-10,12,25H,3H2,1-2H3.

What are the key properties of 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?

2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 407.45 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4232581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).