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

C8H7ClF3NO3S — CID 82953709

IUPACmethyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(OCCC(F)(F)F)nc1Cl
InChIInChI=1S/C8H7ClF3NO3S/c1-15-6(14)4-5(9)13-7(17-4)16-3-2-8(10,11)12/h2-3H2,1H3
InChIKeyVAOGIDQOLMESFQ-UHFFFAOYSA-N
MW289.66 g/mol
LogP2.91
Rot. Bonds4

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

methyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate (PubChem CID 82953709) has the molecular formula C8H7ClF3NO3S and a molecular weight of 289.66 g/mol. Its IUPAC name is methyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate
PubChem CID82953709
Molecular FormulaC8H7ClF3NO3S
Molecular Weight289.66 g/mol
Exact Mass288.98
IUPAC Namemethyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(OCCC(F)(F)F)nc1Cl
InChIInChI=1S/C8H7ClF3NO3S/c1-15-6(14)4-5(9)13-7(17-4)16-3-2-8(10,11)12/h2-3H2,1H3
InChIKeyVAOGIDQOLMESFQ-UHFFFAOYSA-N
XLogP2.91
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.66
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate (CID 82953709) is methyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(OCCC(F)(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate?
The InChIKey is VAOGIDQOLMESFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO3S/c1-15-6(14)4-5(9)13-7(17-4)16-3-2-8(10,11)12/h2-3H2,1H3.
What are the key properties of methyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate has a molecular weight of 289.66 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 82953709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).