2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C11H9F2NO2S — CID 22592487

IUPAC2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(Cc2cc(F)cc(F)c2)=N1
InChIInChI=1S/C11H9F2NO2S/c12-7-1-6(2-8(13)4-7)3-10-14-9(5-17-10)11(15)16/h1-2,4,9H,3,5H2,(H,15,16)
InChIKeyBHNJFDCBXDJHIB-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.11
Rot. Bonds3

About 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 22592487) has the molecular formula C11H9F2NO2S and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID22592487
Molecular FormulaC11H9F2NO2S
Molecular Weight257.26 g/mol
Exact Mass257.03
IUPAC Name2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(Cc2cc(F)cc(F)c2)=N1
InChIInChI=1S/C11H9F2NO2S/c12-7-1-6(2-8(13)4-7)3-10-14-9(5-17-10)11(15)16/h1-2,4,9H,3,5H2,(H,15,16)
InChIKeyBHNJFDCBXDJHIB-UHFFFAOYSA-N
XLogP2.11
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7410566
2-Phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 88327
(4S)-2-Phenyl-4,5-dihydro-thiazole-4-carboxylic acid
CID 7410568
2(R)-amino-3-(4-fluorobenzylsulfanyl)-propionic acid
CID 15453674
2-Phenylmethyl-4,5-dihydrothiazole-4-carboxylic acid
CID 25246418
Ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 141260677
2-[(4-Fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid
CID 90865776
2-Amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid
CID 10376518
2-(4-Fluoro-phenyl)-4,5-dihydro-thiazole-4-carboxylic acid methyl ester
CID 11139202
2-Amino-3-[(3-fluorophenyl)methylsulfanyl]propanoic acid
CID 20495545
2-Amino-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 20495558
Ethyl 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 22592438

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 22592487) is 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(Cc2cc(F)cc(F)c2)=N1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is BHNJFDCBXDJHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2S/c12-7-1-6(2-8(13)4-7)3-10-14-9(5-17-10)11(15)16/h1-2,4,9H,3,5H2,(H,15,16).
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 257.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 22592487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).