[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate

C20H16F2N2O3S — CID 7951391

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccc(F)cc2F)cs1
InChIInChI=1S/C20H16F2N2O3S/c1-12-4-3-5-16(8-12)24(13(2)25)20-23-15(11-28-20)10-27-19(26)17-7-6-14(21)9-18(17)22/h3-9,11H,10H2,1-2H3
InChIKeyFXAMIYLYYXXCGS-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.77
Rot. Bonds5

About [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate (PubChem CID 7951391) has the molecular formula C20H16F2N2O3S and a molecular weight of 402.42 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate
PubChem CID7951391
Molecular FormulaC20H16F2N2O3S
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccc(F)cc2F)cs1
InChIInChI=1S/C20H16F2N2O3S/c1-12-4-3-5-16(8-12)24(13(2)25)20-23-15(11-28-20)10-27-19(26)17-7-6-14(21)9-18(17)22/h3-9,11H,10H2,1-2H3
InChIKeyFXAMIYLYYXXCGS-UHFFFAOYSA-N
XLogP4.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
CID 16529408
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
CID 7867411
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate
CID 16522241
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(3-methylphenyl)methoxy]benzoate
CID 16514853
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526162
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16518316
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-propan-2-yloxybenzoate
CID 16502918
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate (CID 7951391) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate is CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccc(F)cc2F)cs1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate?
The InChIKey is FXAMIYLYYXXCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3S/c1-12-4-3-5-16(8-12)24(13(2)25)20-23-15(11-28-20)10-27-19(26)17-7-6-14(21)9-18(17)22/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate has a molecular weight of 402.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate is sourced from PubChem (CID 7951391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).