(3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate

C14H13F2NO2S — CID 132538456

IUPAC(3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1C(=O)OCCC(F)(F)c1ccccc1
InChIInChI=1S/C14H13F2NO2S/c1-10-12(20-9-17-10)13(18)19-8-7-14(15,16)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyILWQVXSJQNXWQB-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.79
Rot. Bonds5

About (3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate

(3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 132538456) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is (3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate
PubChem CID132538456
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name(3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1C(=O)OCCC(F)(F)c1ccccc1
InChIInChI=1S/C14H13F2NO2S/c1-10-12(20-9-17-10)13(18)19-8-7-14(15,16)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyILWQVXSJQNXWQB-UHFFFAOYSA-N
XLogP3.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate (CID 132538456) is (3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate is Cc1ncsc1C(=O)OCCC(F)(F)c1ccccc1.
What is the InChIKey of (3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ILWQVXSJQNXWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-10-12(20-9-17-10)13(18)19-8-7-14(15,16)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3.
What are the key properties of (3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate?
(3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-3-phenylpropyl) 4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 132538456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).