(2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate

C5H2ClF2NO2S — CID 175926041

IUPAC(2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate
SMILESO=C(Oc1csc(Cl)n1)C(F)F
InChIInChI=1S/C5H2ClF2NO2S/c6-5-9-2(1-12-5)11-4(10)3(7)8/h1,3H
InChIKeyRQYJQENSFUPKCR-UHFFFAOYSA-N
MW213.59 g/mol
LogP1.97
Rot. Bonds2

About (2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate

(2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate (PubChem CID 175926041) has the molecular formula C5H2ClF2NO2S and a molecular weight of 213.59 g/mol. Its IUPAC name is (2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate
PubChem CID175926041
Molecular FormulaC5H2ClF2NO2S
Molecular Weight213.59 g/mol
Exact Mass212.95
IUPAC Name(2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate
SMILESO=C(Oc1csc(Cl)n1)C(F)F
InChIInChI=1S/C5H2ClF2NO2S/c6-5-9-2(1-12-5)11-4(10)3(7)8/h1,3H
InChIKeyRQYJQENSFUPKCR-UHFFFAOYSA-N
XLogP1.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.59
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Thiazol-4-yl 2,2,2-trifluoroacetate
CID 152639009
(2-Methyl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate
CID 153863956
(2-Chloro-1,3-thiazol-4-yl) butanoate
CID 20191004
(2-Methyl-1,3-thiazol-4-yl) acetate
CID 57319426
(2-Chloro-1,3-thiazol-4-yl) propanoate
CID 174351966
(2-Bromo-1,3-thiazol-4-yl) acetate
CID 174587012
[2-(Chloromethyl)-1,3-thiazol-4-yl] acetate
CID 174689931
CID 175926040
CID 175926040

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate?
The IUPAC name of (2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate (CID 175926041) is (2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate.
What is the SMILES notation for (2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate?
The canonical SMILES for (2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate is O=C(Oc1csc(Cl)n1)C(F)F.
What is the InChIKey of (2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate?
The InChIKey is RQYJQENSFUPKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClF2NO2S/c6-5-9-2(1-12-5)11-4(10)3(7)8/h1,3H.
What are the key properties of (2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate?
(2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate has a molecular weight of 213.59 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-thiazol-4-yl) 2,2-difluoroacetate is sourced from PubChem (CID 175926041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).