(Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C21H17N3O4S — CID 110532036

About (Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 110532036) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is (Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 110532036
• Molecular Formula: C21H17N3O4S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.09
• IUPAC Name: (Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: CCOc1c(OC)cc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H17N3O4S/c1-3-28-20-18(24(25)26)10-14(11-19(20)27-2)9-16(12-22)21-23-17(13-29-21)15-7-5-4-6-8-15/h4-11,13H,3H2,1-2H3/b16-9-
• InChIKey: UKKDRTNGHDLABT-SXGWCWSVSA-N
• XLogP: 5.19
• TPSA: 98.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
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 (Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 110532036) is (Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is CCOc1c(OC)cc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-].

What is the InChIKey of (Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is UKKDRTNGHDLABT-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-3-28-20-18(24(25)26)10-14(11-19(20)27-2)9-16(12-22)21-23-17(13-29-21)15-7-5-4-6-8-15/h4-11,13H,3H2,1-2H3/b16-9-.

What are the key properties of (Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 407.45 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110532036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).