S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate

C18H12N2O2S2 — CID 12800047

IUPACS-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate
SMILESO=C(Cn1c(=O)sc2ccccc21)Sc1ccc2ccccc2n1
InChIInChI=1S/C18H12N2O2S2/c21-17(11-20-14-7-3-4-8-15(14)23-18(20)22)24-16-10-9-12-5-1-2-6-13(12)19-16/h1-10H,11H2
InChIKeySFUDNIOKSOCLJZ-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.93
Rot. Bonds3

About S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate

S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate (PubChem CID 12800047) has the molecular formula C18H12N2O2S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate.

Molecular Properties

Compound NameS-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate
PubChem CID12800047
Molecular FormulaC18H12N2O2S2
Molecular Weight352.44 g/mol
Exact Mass352.03
IUPAC NameS-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate
SMILESO=C(Cn1c(=O)sc2ccccc21)Sc1ccc2ccccc2n1
InChIInChI=1S/C18H12N2O2S2/c21-17(11-20-14-7-3-4-8-15(14)23-18(20)22)24-16-10-9-12-5-1-2-6-13(12)19-16/h1-10H,11H2
InChIKeySFUDNIOKSOCLJZ-UHFFFAOYSA-N
XLogP3.93
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate?
The IUPAC name of S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate (CID 12800047) is S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate.
What is the SMILES notation for S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate?
The canonical SMILES for S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate is O=C(Cn1c(=O)sc2ccccc21)Sc1ccc2ccccc2n1.
What is the InChIKey of S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate?
The InChIKey is SFUDNIOKSOCLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S2/c21-17(11-20-14-7-3-4-8-15(14)23-18(20)22)24-16-10-9-12-5-1-2-6-13(12)19-16/h1-10H,11H2.
What are the key properties of S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate?
S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate has a molecular weight of 352.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-quinolin-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate is sourced from PubChem (CID 12800047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).