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

C18H15Cl2N3O2S — CID 46562392

IUPAC[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)OCc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15Cl2N3O2S/c1-11-15(17(20)23(2)22-11)7-8-16(24)25-9-14-10-26-18(21-14)12-3-5-13(19)6-4-12/h3-8,10H,9H2,1-2H3/b8-7+
InChIKeyQAQUXIPTKBZJSR-BQYQJAHWSA-N
MW408.31 g/mol
LogP4.92
Rot. Bonds5

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

[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 46562392) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
PubChem CID46562392
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)OCc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15Cl2N3O2S/c1-11-15(17(20)23(2)22-11)7-8-16(24)25-9-14-10-26-18(21-14)12-3-5-13(19)6-4-12/h3-8,10H,9H2,1-2H3/b8-7+
InChIKeyQAQUXIPTKBZJSR-BQYQJAHWSA-N
XLogP4.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 43040848
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793067
3-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]oxypropyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46694122
(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 112725037
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42327976
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8653895
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485707
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861532
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 26083393
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46545064

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (CID 46562392) is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(Cl)c1/C=C/C(=O)OCc1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is QAQUXIPTKBZJSR-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c1-11-15(17(20)23(2)22-11)7-8-16(24)25-9-14-10-26-18(21-14)12-3-5-13(19)6-4-12/h3-8,10H,9H2,1-2H3/b8-7+.
What are the key properties of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 408.31 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 46562392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).