methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate

C14H14F2N2O2S — CID 79834902

IUPACmethyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCc2nc(C)cs2)c(F)c1F
InChIInChI=1S/C14H14F2N2O2S/c1-8-7-21-11(18-8)5-6-17-10-4-3-9(14(19)20-2)12(15)13(10)16/h3-4,7,17H,5-6H2,1-2H3
InChIKeyNPIKSDRCTFUBJK-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.17
Rot. Bonds5

About methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate

methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate (PubChem CID 79834902) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate
PubChem CID79834902
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Namemethyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCc2nc(C)cs2)c(F)c1F
InChIInChI=1S/C14H14F2N2O2S/c1-8-7-21-11(18-8)5-6-17-10-4-3-9(14(19)20-2)12(15)13(10)16/h3-4,7,17H,5-6H2,1-2H3
InChIKeyNPIKSDRCTFUBJK-UHFFFAOYSA-N
XLogP3.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate with MolForge

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Related Compounds

methyl 6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridazine-3-carboxylate
CID 55027363
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate
CID 79834307
methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80683986
5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 63674073
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81244563
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
CID 115326260
6-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81244674
4-fluoro-2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 112702374
2,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82118529

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate?
The IUPAC name of methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate (CID 79834902) is methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate is COC(=O)c1ccc(NCCc2nc(C)cs2)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate?
The InChIKey is NPIKSDRCTFUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-8-7-21-11(18-8)5-6-17-10-4-3-9(14(19)20-2)12(15)13(10)16/h3-4,7,17H,5-6H2,1-2H3.
What are the key properties of methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate?
methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate has a molecular weight of 312.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate is sourced from PubChem (CID 79834902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).