ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate

C14H12F2N2O3S — CID 122142262

IUPACethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cc(F)c(F)cc1NC(=O)c1scnc1C
InChIInChI=1S/C14H12F2N2O3S/c1-3-21-14(20)8-4-9(15)10(16)5-11(8)18-13(19)12-7(2)17-6-22-12/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyMATCMBIFPRRMGO-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.16
Rot. Bonds4

About ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate

ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate (PubChem CID 122142262) has the molecular formula C14H12F2N2O3S and a molecular weight of 326.32 g/mol. Its IUPAC name is ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
PubChem CID122142262
Molecular FormulaC14H12F2N2O3S
Molecular Weight326.32 g/mol
Exact Mass326.05
IUPAC Nameethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cc(F)c(F)cc1NC(=O)c1scnc1C
InChIInChI=1S/C14H12F2N2O3S/c1-3-21-14(20)8-4-9(15)10(16)5-11(8)18-13(19)12-7(2)17-6-22-12/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyMATCMBIFPRRMGO-UHFFFAOYSA-N
XLogP3.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-bromo-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 43623847
N-(5-amino-2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 18071701
N-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 47035313
N-(2-bromo-4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 28938704
N-(2-ethyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 99832381
N-(3-amino-4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 18072743
ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 175774897
N-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 54102334
N-(3-carbamothioyl-4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55057585
N-(3-amino-4-pyridinyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 63062084
N-(5-amino-2-bromo-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 113456224
N-(3-fluoro-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 64782010

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate (CID 122142262) is ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate is CCOC(=O)c1cc(F)c(F)cc1NC(=O)c1scnc1C.
What is the InChIKey of ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate?
The InChIKey is MATCMBIFPRRMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3S/c1-3-21-14(20)8-4-9(15)10(16)5-11(8)18-13(19)12-7(2)17-6-22-12/h4-6H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate?
ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate has a molecular weight of 326.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-difluoro-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 122142262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).