2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid

C15H10F3NO2S2 — CID 59698816

IUPAC2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(Cc2nc3cc(C(F)(F)F)ccc3s2)cs1
InChIInChI=1S/C15H10F3NO2S2/c16-15(17,18)9-1-2-12-11(5-9)19-13(23-12)4-8-3-10(22-7-8)6-14(20)21/h1-3,5,7H,4,6H2,(H,20,21)
InChIKeyYKSHWZGJLFPDJQ-UHFFFAOYSA-N
MW357.38 g/mol
LogP4.59
Rot. Bonds4

About 2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid

2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid (PubChem CID 59698816) has the molecular formula C15H10F3NO2S2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid
PubChem CID59698816
Molecular FormulaC15H10F3NO2S2
Molecular Weight357.38 g/mol
Exact Mass357.01
IUPAC Name2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(Cc2nc3cc(C(F)(F)F)ccc3s2)cs1
InChIInChI=1S/C15H10F3NO2S2/c16-15(17,18)9-1-2-12-11(5-9)19-13(23-12)4-8-3-10(22-7-8)6-14(20)21/h1-3,5,7H,4,6H2,(H,20,21)
InChIKeyYKSHWZGJLFPDJQ-UHFFFAOYSA-N
XLogP4.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid
CID 19782677
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
CID 68713920
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
CID 1613
2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 174463087
1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol
CID 79872287
2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 70811696
2-[4-methylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-7,7a-dihydrothieno[3,4-d]pyridazin-1-yl]acetic acid
CID 162617741
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanamine;hydrochloride
CID 155821832
[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate
CID 174767325
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline
CID 86075020
N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 43152023
1-[4-(1,3-benzothiazol-2-ylmethyl)thiophen-2-yl]-N-methylmethanamine
CID 79818826

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid (CID 59698816) is 2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1cc(Cc2nc3cc(C(F)(F)F)ccc3s2)cs1.
What is the InChIKey of 2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid?
The InChIKey is YKSHWZGJLFPDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO2S2/c16-15(17,18)9-1-2-12-11(5-9)19-13(23-12)4-8-3-10(22-7-8)6-14(20)21/h1-3,5,7H,4,6H2,(H,20,21).
What are the key properties of 2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid?
2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid has a molecular weight of 357.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 59698816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).