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

C21H17N3O4S — CID 86261470

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

(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 86261470) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
• PubChem CID: 86261470
• Molecular Formula: C21H17N3O4S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.09
• IUPAC Name: (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C21H17N3O4S/c1-12-4-5-15(6-13(12)2)17-11-29-21(23-17)16(10-22)7-14-8-18(24(26)27)20(25)19(9-14)28-3/h4-9,11,25H,1-3H3/b16-7+
• InChIKey: GBPFUWUPMZMCJU-FRKPEAEDSA-N
• XLogP: 5.11
• TPSA: 109.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	5.11
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 (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile (CID 86261470) is (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)cc([N+](=O)[O-])c1O.

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

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

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

(E)-2-[4-(3,4-dimethylphenyl)-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 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 86261470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).