(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile

C21H16ClN3O3S — CID 110531007

About (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile (PubChem CID 110531007) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile
• PubChem CID: 110531007
• Molecular Formula: C21H16ClN3O3S
• Molecular Weight: 425.90 g/mol
• Exact Mass: 425.06
• IUPAC Name: (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile
• SMILES: CCCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H16ClN3O3S/c1-2-9-28-20-8-3-14(11-19(20)25(26)27)10-16(12-23)21-24-18(13-29-21)15-4-6-17(22)7-5-15/h3-8,10-11,13H,2,9H2,1H3/b16-10-
• InChIKey: PLZCCFFUQJAGDY-YBEGLDIGSA-N
• XLogP: 6.22
• TPSA: 89.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.90
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile?

The IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile (CID 110531007) is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile?

The canonical SMILES for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile is CCCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1[N+](=O)[O-].

What is the InChIKey of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile?

The InChIKey is PLZCCFFUQJAGDY-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-2-9-28-20-8-3-14(11-19(20)25(26)27)10-16(12-23)21-24-18(13-29-21)15-4-6-17(22)7-5-15/h3-8,10-11,13H,2,9H2,1H3/b16-10-.

What are the key properties of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile?

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile has a molecular weight of 425.90 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110531007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).