(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C20H19Cl2N3O2S — CID 18225037

About (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 18225037) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 18225037
• Molecular Formula: C20H19Cl2N3O2S
• Molecular Weight: 436.36 g/mol
• Exact Mass: 435.06
• IUPAC Name: (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: CCc1nc(COC(=O)/C=C/c2c(C)nn(Cc3ccc(Cl)cc3)c2Cl)cs1
• InChI: InChI=1S/C20H19Cl2N3O2S/c1-3-18-23-16(12-28-18)11-27-19(26)9-8-17-13(2)24-25(20(17)22)10-14-4-6-15(21)7-5-14/h4-9,12H,3,10-11H2,1-2H3/b9-8+
• InChIKey: MXIYXVRXLGRQPK-CMDGGOBGSA-N
• XLogP: 5.32
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.36
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 18225037) is (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is CCc1nc(COC(=O)/C=C/c2c(C)nn(Cc3ccc(Cl)cc3)c2Cl)cs1.

What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is MXIYXVRXLGRQPK-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-3-18-23-16(12-28-18)11-27-19(26)9-8-17-13(2)24-25(20(17)22)10-14-4-6-15(21)7-5-14/h4-9,12H,3,10-11H2,1-2H3/b9-8+.

What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 436.36 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 18225037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).