2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H13F3N4O3S2 — CID 6622758

IUPAC2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N4O3S2/c20-19(21,22)11-4-3-5-12(8-11)26-15(23-24-17(26)30-10-16(27)28)9-25-13-6-1-2-7-14(13)31-18(25)29/h1-8H,9-10H2,(H,27,28)
InChIKeyKVTHLACMXFJUNX-UHFFFAOYSA-N
MW466.47 g/mol
LogP3.89
Rot. Bonds6

About 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 6622758) has the molecular formula C19H13F3N4O3S2 and a molecular weight of 466.47 g/mol. Its IUPAC name is 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID6622758
Molecular FormulaC19H13F3N4O3S2
Molecular Weight466.47 g/mol
Exact Mass466.04
IUPAC Name2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N4O3S2/c20-19(21,22)11-4-3-5-12(8-11)26-15(23-24-17(26)30-10-16(27)28)9-25-13-6-1-2-7-14(13)31-18(25)29/h1-8H,9-10H2,(H,27,28)
InChIKeyKVTHLACMXFJUNX-UHFFFAOYSA-N
XLogP3.89
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 6622758) is 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KVTHLACMXFJUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3S2/c20-19(21,22)11-4-3-5-12(8-11)26-15(23-24-17(26)30-10-16(27)28)9-25-13-6-1-2-7-14(13)31-18(25)29/h1-8H,9-10H2,(H,27,28).
What are the key properties of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 466.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 6622758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).