3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one

C17H13FN2OS2 — CID 2767713

IUPAC3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
SMILESO=c1c2ccccc2nc2n1C(CSc1ccc(F)cc1)CS2
InChIInChI=1S/C17H13FN2OS2/c18-11-5-7-13(8-6-11)22-9-12-10-23-17-19-15-4-2-1-3-14(15)16(21)20(12)17/h1-8,12H,9-10H2
InChIKeyQJNIYDOCQPEBAO-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.97
Rot. Bonds3

About 3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one

3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one (PubChem CID 2767713) has the molecular formula C17H13FN2OS2 and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
PubChem CID2767713
Molecular FormulaC17H13FN2OS2
Molecular Weight344.44 g/mol
Exact Mass344.05
IUPAC Name3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
SMILESO=c1c2ccccc2nc2n1C(CSc1ccc(F)cc1)CS2
InChIInChI=1S/C17H13FN2OS2/c18-11-5-7-13(8-6-11)22-9-12-10-23-17-19-15-4-2-1-3-14(15)16(21)20(12)17/h1-8,12H,9-10H2
InChIKeyQJNIYDOCQPEBAO-UHFFFAOYSA-N
XLogP3.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one (CID 2767713) is 3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one is O=c1c2ccccc2nc2n1C(CSc1ccc(F)cc1)CS2.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
The InChIKey is QJNIYDOCQPEBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2OS2/c18-11-5-7-13(8-6-11)22-9-12-10-23-17-19-15-4-2-1-3-14(15)16(21)20(12)17/h1-8,12H,9-10H2.
What are the key properties of 3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one has a molecular weight of 344.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 2767713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).