(4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate

C27H20IN3O2S — CID 24950863

IUPAC(4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)OCc1ccc(I)cc1
InChIInChI=1S/C27H20IN3O2S/c1-18-25(26(32)33-17-19-12-14-22(28)15-13-19)34-27(29-18)31-24(21-10-6-3-7-11-21)16-23(30-31)20-8-4-2-5-9-20/h2-16H,17H2,1H3
InChIKeyCAFGERQFRVZFIJ-UHFFFAOYSA-N
MW577.45 g/mol
LogP6.93
Rot. Bonds6

About (4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate

(4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 24950863) has the molecular formula C27H20IN3O2S and a molecular weight of 577.45 g/mol. Its IUPAC name is (4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID24950863
Molecular FormulaC27H20IN3O2S
Molecular Weight577.45 g/mol
Exact Mass577.03
IUPAC Name(4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)OCc1ccc(I)cc1
InChIInChI=1S/C27H20IN3O2S/c1-18-25(26(32)33-17-19-12-14-22(28)15-13-19)34-27(29-18)31-24(21-10-6-3-7-11-21)16-23(30-31)20-8-4-2-5-9-20/h2-16H,17H2,1H3
InChIKeyCAFGERQFRVZFIJ-UHFFFAOYSA-N
XLogP6.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.45
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 24951183
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
(E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 5351382
N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide
CID 99690533
2-(3,5-diphenylpyrazol-1-yl)-6-methyl-1,3-benzothiazole
CID 86163173
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8631782
ethyl 2-(4-hydroxy-2-oxo-1-pyridinyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 54742342
ethyl 2-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3249025
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 18147558
4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide
CID 20835317
(4-methoxycarbonylphenyl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469399

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 24950863) is (4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)OCc1ccc(I)cc1.
What is the InChIKey of (4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CAFGERQFRVZFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20IN3O2S/c1-18-25(26(32)33-17-19-12-14-22(28)15-13-19)34-27(29-18)31-24(21-10-6-3-7-11-21)16-23(30-31)20-8-4-2-5-9-20/h2-16H,17H2,1H3.
What are the key properties of (4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
(4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 577.45 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)methyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 24950863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).