[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate

C25H21FN4O4S — CID 27191675

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
SMILESCC(=O)N(c1nc(COC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)cs1)c1ccccc1F
InChIInChI=1S/C25H21FN4O4S/c1-15-22(16(2)30(28-15)19-9-5-4-6-10-19)23(32)24(33)34-13-18-14-35-25(27-18)29(17(3)31)21-12-8-7-11-20(21)26/h4-12,14H,13H2,1-3H3
InChIKeyCXRBBVXZAWLSSY-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.70
Rot. Bonds7

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate (PubChem CID 27191675) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
PubChem CID27191675
Molecular FormulaC25H21FN4O4S
Molecular Weight492.53 g/mol
Exact Mass492.13
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
SMILESCC(=O)N(c1nc(COC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)cs1)c1ccccc1F
InChIInChI=1S/C25H21FN4O4S/c1-15-22(16(2)30(28-15)19-9-5-4-6-10-19)23(32)24(33)34-13-18-14-35-25(27-18)29(17(3)31)21-12-8-7-11-20(21)26/h4-12,14H,13H2,1-3H3
InChIKeyCXRBBVXZAWLSSY-UHFFFAOYSA-N
XLogP4.70
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 31275419
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 7956387
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate
CID 42985028
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(4-chloro-2-methylphenoxy)propanoate
CID 42985080
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 16563979
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-indol-1-ylpropanoate
CID 43040396
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319648
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 7852073
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321837
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate
CID 55442289
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703996
N-(2-fluorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 40580408

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate (CID 27191675) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate is CC(=O)N(c1nc(COC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The InChIKey is CXRBBVXZAWLSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c1-15-22(16(2)30(28-15)19-9-5-4-6-10-19)23(32)24(33)34-13-18-14-35-25(27-18)29(17(3)31)21-12-8-7-11-20(21)26/h4-12,14H,13H2,1-3H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate has a molecular weight of 492.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate is sourced from PubChem (CID 27191675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).