2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid

C10H10F3NO2S2 — CID 64757353

IUPAC2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2c(s1)CC(C(F)(F)F)CC2
InChIInChI=1S/C10H10F3NO2S2/c11-10(12,13)5-1-2-6-7(3-5)18-9(14-6)17-4-8(15)16/h5H,1-4H2,(H,15,16)
InChIKeyJQYUNOBQIJOKKM-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.99
Rot. Bonds3

About 2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid

2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid (PubChem CID 64757353) has the molecular formula C10H10F3NO2S2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid
PubChem CID64757353
Molecular FormulaC10H10F3NO2S2
Molecular Weight297.32 g/mol
Exact Mass297.01
IUPAC Name2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2c(s1)CC(C(F)(F)F)CC2
InChIInChI=1S/C10H10F3NO2S2/c11-10(12,13)5-1-2-6-7(3-5)18-9(14-6)17-4-8(15)16/h5H,1-4H2,(H,15,16)
InChIKeyJQYUNOBQIJOKKM-UHFFFAOYSA-N
XLogP2.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 60915660
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CID 64307275
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CID 64307278
CID 64307278
CID 64307483
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CID 64307484
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CID 64307686
CID 64307686

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid (CID 64757353) is 2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2c(s1)CC(C(F)(F)F)CC2.
What is the InChIKey of 2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is JQYUNOBQIJOKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2S2/c11-10(12,13)5-1-2-6-7(3-5)18-9(14-6)17-4-8(15)16/h5H,1-4H2,(H,15,16).
What are the key properties of 2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid?
2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 297.32 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64757353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).