2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile

C20H16N4O5S — CID 3704605

About 2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile

2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile (PubChem CID 3704605) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile
• PubChem CID: 3704605
• Molecular Formula: C20H16N4O5S
• Molecular Weight: 424.44 g/mol
• Exact Mass: 424.08
• IUPAC Name: 2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile
• SMILES: COc1cc(-c2csc(C(C#N)=CNc3ccc([N+](=O)[O-])cc3OC)n2)ccc1O
• InChI: InChI=1S/C20H16N4O5S/c1-28-18-8-14(24(26)27)4-5-15(18)22-10-13(9-21)20-23-16(11-30-20)12-3-6-17(25)19(7-12)29-2/h3-8,10-11,22,25H,1-2H3
• InChIKey: GXUJZQVIOZAOIQ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 130.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.44
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile?

The IUPAC name of 2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile (CID 3704605) is 2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile is COc1cc(-c2csc(C(C#N)=CNc3ccc([N+](=O)[O-])cc3OC)n2)ccc1O.

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

The InChIKey is GXUJZQVIOZAOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-28-18-8-14(24(26)27)4-5-15(18)22-10-13(9-21)20-23-16(11-30-20)12-3-6-17(25)19(7-12)29-2/h3-8,10-11,22,25H,1-2H3.

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

2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile has a molecular weight of 424.44 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 3704605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).