methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C6H3ClF3NO2S — CID 130871727

IUPACmethyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cl)sc1C(F)(F)F
InChIInChI=1S/C6H3ClF3NO2S/c1-13-4(12)2-3(6(8,9)10)14-5(7)11-2/h1H3
InChIKeyRIVPBFZZSRBCHQ-UHFFFAOYSA-N
MW245.61 g/mol
LogP2.60
Rot. Bonds1

About methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate

methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 130871727) has the molecular formula C6H3ClF3NO2S and a molecular weight of 245.61 g/mol. Its IUPAC name is methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID130871727
Molecular FormulaC6H3ClF3NO2S
Molecular Weight245.61 g/mol
Exact Mass244.95
IUPAC Namemethyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Cl)sc1C(F)(F)F
InChIInChI=1S/C6H3ClF3NO2S/c1-13-4(12)2-3(6(8,9)10)14-5(7)11-2/h1H3
InChIKeyRIVPBFZZSRBCHQ-UHFFFAOYSA-N
XLogP2.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.61
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 130871727) is methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Cl)sc1C(F)(F)F.
What is the InChIKey of methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is RIVPBFZZSRBCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF3NO2S/c1-13-4(12)2-3(6(8,9)10)14-5(7)11-2/h1H3.
What are the key properties of methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 245.61 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 130871727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).