(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile

C19H10ClF2N3O3S — CID 75409033

About (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile (PubChem CID 75409033) has the molecular formula C19H10ClF2N3O3S and a molecular weight of 433.82 g/mol. Its IUPAC name is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile
• PubChem CID: 75409033
• Molecular Formula: C19H10ClF2N3O3S
• Molecular Weight: 433.82 g/mol
• Exact Mass: 433.01
• IUPAC Name: (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile
• SMILES: N#C/C(=C/c1cc([N+](=O)[O-])ccc1OC(F)F)c1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C19H10ClF2N3O3S/c20-14-3-1-11(2-4-14)16-10-29-18(24-16)13(9-23)7-12-8-15(25(26)27)5-6-17(12)28-19(21)22/h1-8,10,19H/b13-7-
• InChIKey: NTLRNOSPVUHVIR-QPEQYQDCSA-N
• XLogP: 6.04
• TPSA: 89.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.82
LogP ≤ 5	6.04
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-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile?

The IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile (CID 75409033) is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile is N#C/C(=C/c1cc([N+](=O)[O-])ccc1OC(F)F)c1nc(-c2ccc(Cl)cc2)cs1.

What is the InChIKey of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile?

The InChIKey is NTLRNOSPVUHVIR-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H10ClF2N3O3S/c20-14-3-1-11(2-4-14)16-10-29-18(24-16)13(9-23)7-12-8-15(25(26)27)5-6-17(12)28-19(21)22/h1-8,10,19H/b13-7-.

What are the key properties of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile?

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile has a molecular weight of 433.82 g/mol, XLogP of 6.04, 6 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-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile is sourced from PubChem (CID 75409033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).