4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid

C13H10F3NO3S — CID 63320748

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid
SMILESCc1nc(COc2ccc(C(=O)O)cc2C(F)(F)F)cs1
InChIInChI=1S/C13H10F3NO3S/c1-7-17-9(6-21-7)5-20-11-3-2-8(12(18)19)4-10(11)13(14,15)16/h2-4,6H,5H2,1H3,(H,18,19)
InChIKeySCWAZTGNFJZWOX-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.75
Rot. Bonds4

About 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid

4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid (PubChem CID 63320748) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid
PubChem CID63320748
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid
SMILESCc1nc(COc2ccc(C(=O)O)cc2C(F)(F)F)cs1
InChIInChI=1S/C13H10F3NO3S/c1-7-17-9(6-21-7)5-20-11-3-2-8(12(18)19)4-10(11)13(14,15)16/h2-4,6H,5H2,1H3,(H,18,19)
InChIKeySCWAZTGNFJZWOX-UHFFFAOYSA-N
XLogP3.75
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid
CID 63320749
6-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridine-2-carboxylic acid
CID 79158538
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid
CID 63320135
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]thiophene-2-carboxylic acid
CID 63338532
2-fluoro-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 104651304
3-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-4-methylbenzoic acid
CID 60722313
4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
CID 81448578
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
N-cyclopropyl-3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 35558311
4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid
CID 63320136
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
CID 58112056
3,4-dimethoxy-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]benzohydrazide
CID 34253937

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid (CID 63320748) is 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid is Cc1nc(COc2ccc(C(=O)O)cc2C(F)(F)F)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid?
The InChIKey is SCWAZTGNFJZWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-7-17-9(6-21-7)5-20-11-3-2-8(12(18)19)4-10(11)13(14,15)16/h2-4,6H,5H2,1H3,(H,18,19).
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid?
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid has a molecular weight of 317.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63320748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).