methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate

C17H14F2N2O2S — CID 123219286

IUPACmethyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate
SMILESCCc1ccc(Nc2c(C(=O)OC)cc3scnc3c2F)c(F)c1
InChIInChI=1S/C17H14F2N2O2S/c1-3-9-4-5-12(11(18)6-9)21-15-10(17(22)23-2)7-13-16(14(15)19)20-8-24-13/h4-8,21H,3H2,1-2H3
InChIKeyKXQFTMARWSLLJF-UHFFFAOYSA-N
MW348.37 g/mol
LogP4.67
Rot. Bonds4

About methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate

methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate (PubChem CID 123219286) has the molecular formula C17H14F2N2O2S and a molecular weight of 348.37 g/mol. Its IUPAC name is methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate
PubChem CID123219286
Molecular FormulaC17H14F2N2O2S
Molecular Weight348.37 g/mol
Exact Mass348.07
IUPAC Namemethyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate
SMILESCCc1ccc(Nc2c(C(=O)OC)cc3scnc3c2F)c(F)c1
InChIInChI=1S/C17H14F2N2O2S/c1-3-9-4-5-12(11(18)6-9)21-15-10(17(22)23-2)7-13-16(14(15)19)20-8-24-13/h4-8,21H,3H2,1-2H3
InChIKeyKXQFTMARWSLLJF-UHFFFAOYSA-N
XLogP4.67
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate
CID 123285838
5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide
CID 71665911
4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate
CID 159470111
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate
CID 156808966
3,4-difluoro-2-(2-fluoro-4-propylanilino)benzamide
CID 163632738
magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide
CID 159482237
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(2-hydroxyethoxymethyl)azetidin-1-yl]methanone
CID 123880253
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide
CID 91321951
methyl 4-ethyl-2-ethylsulfanylbenzoate
CID 91876490
N-[2-(4-ethyl-2-fluoroanilino)-3,4-difluoro-6-methoxyphenyl]cyclopropanesulfonamide
CID 123434942
N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide
CID 123515474

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate (CID 123219286) is methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate is CCc1ccc(Nc2c(C(=O)OC)cc3scnc3c2F)c(F)c1.
What is the InChIKey of methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate?
The InChIKey is KXQFTMARWSLLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2S/c1-3-9-4-5-12(11(18)6-9)21-15-10(17(22)23-2)7-13-16(14(15)19)20-8-24-13/h4-8,21H,3H2,1-2H3.
What are the key properties of methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate?
methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 123219286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).