2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid

C17H12F3NO2S2 — CID 19782677

IUPAC2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CSc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C17H12F3NO2S2/c18-17(19,20)12-5-6-14-13(8-12)21-16(25-14)24-9-11-4-2-1-3-10(11)7-15(22)23/h1-6,8H,7,9H2,(H,22,23)
InChIKeyRJPSFYWQDQETBH-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.23
Rot. Bonds5

About 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid

2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid (PubChem CID 19782677) has the molecular formula C17H12F3NO2S2 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid
PubChem CID19782677
Molecular FormulaC17H12F3NO2S2
Molecular Weight383.42 g/mol
Exact Mass383.03
IUPAC Name2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CSc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C17H12F3NO2S2/c18-17(19,20)12-5-6-14-13(8-12)21-16(25-14)24-9-11-4-2-1-3-10(11)7-15(22)23/h1-6,8H,7,9H2,(H,22,23)
InChIKeyRJPSFYWQDQETBH-UHFFFAOYSA-N
XLogP5.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate
CID 54520275
N-(2-ethylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 1301484
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
CID 68713920
S-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl] butanethioate
CID 57237231
2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid
CID 59698816
N-(3-cyanothiophen-2-yl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 155946419
N-(1-adamantyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 2944571
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
CID 1613
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 4177656
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
CID 83898511

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid (CID 19782677) is 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CSc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid?
The InChIKey is RJPSFYWQDQETBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2S2/c18-17(19,20)12-5-6-14-13(8-12)21-16(25-14)24-9-11-4-2-1-3-10(11)7-15(22)23/h1-6,8H,7,9H2,(H,22,23).
What are the key properties of 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid?
2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid has a molecular weight of 383.42 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 19782677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).