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

C20H15N3O5S — CID 3591574

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

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3591574) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3591574
• Molecular Formula: C20H15N3O5S
• Molecular Weight: 409.42 g/mol
• Exact Mass: 409.07
• IUPAC Name: 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1cccc(-c2csc(C(C#N)=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)c1
• InChI: InChI=1S/C20H15N3O5S/c1-27-15-5-3-4-13(9-15)16-11-29-20(22-16)14(10-21)6-12-7-17(23(25)26)19(24)18(8-12)28-2/h3-9,11,24H,1-2H3
• InChIKey: KHWFGGNORPUQMU-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 118.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.42
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3591574) is 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cccc(-c2csc(C(C#N)=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)c1.

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

The InChIKey is KHWFGGNORPUQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c1-27-15-5-3-4-13(9-15)16-11-29-20(22-16)14(10-21)6-12-7-17(23(25)26)19(24)18(8-12)28-2/h3-9,11,24H,1-2H3.

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

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 409.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3591574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).