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

C21H18N4O4S — CID 3842926

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

2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile (PubChem CID 3842926) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
• PubChem CID: 3842926
• Molecular Formula: C21H18N4O4S
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.10
• IUPAC Name: 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
• SMILES: CCOc1ccc(-c2csc(C(C#N)=CNc3ccc(OC)cc3[N+](=O)[O-])n2)cc1
• InChI: InChI=1S/C21H18N4O4S/c1-3-29-16-6-4-14(5-7-16)19-13-30-21(24-19)15(11-22)12-23-18-9-8-17(28-2)10-20(18)25(26)27/h4-10,12-13,23H,3H2,1-2H3
• InChIKey: RUSUJOADKWBDOJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 110.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	5.10
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 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile?

The IUPAC name of 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile (CID 3842926) is 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile is CCOc1ccc(-c2csc(C(C#N)=CNc3ccc(OC)cc3[N+](=O)[O-])n2)cc1.

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

The InChIKey is RUSUJOADKWBDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-3-29-16-6-4-14(5-7-16)19-13-30-21(24-19)15(11-22)12-23-18-9-8-17(28-2)10-20(18)25(26)27/h4-10,12-13,23H,3H2,1-2H3.

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

2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile has a molecular weight of 422.47 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 3842926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).