methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate

C12H10ClFN2O2S — CID 2128623

IUPACmethyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H10ClFN2O2S/c1-18-11(17)5-8-6-19-12(16-8)15-7-2-3-10(14)9(13)4-7/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyWRCBECPBVQNNNO-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.39
Rot. Bonds4

About methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate

methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate (PubChem CID 2128623) has the molecular formula C12H10ClFN2O2S and a molecular weight of 300.74 g/mol. Its IUPAC name is methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate
PubChem CID2128623
Molecular FormulaC12H10ClFN2O2S
Molecular Weight300.74 g/mol
Exact Mass300.01
IUPAC Namemethyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H10ClFN2O2S/c1-18-11(17)5-8-6-19-12(16-8)15-7-2-3-10(14)9(13)4-7/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyWRCBECPBVQNNNO-UHFFFAOYSA-N
XLogP3.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate (CID 2128623) is methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate?
The InChIKey is WRCBECPBVQNNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2S/c1-18-11(17)5-8-6-19-12(16-8)15-7-2-3-10(14)9(13)4-7/h2-4,6H,5H2,1H3,(H,15,16).
What are the key properties of methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate?
methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate has a molecular weight of 300.74 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chloro-4-fluoroanilino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2128623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).