2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one

C11H14N2OS2 — CID 10171482

IUPAC2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
SMILESO=c1c2c(nc3n1CC(CS)S3)CCCC2
InChIInChI=1S/C11H14N2OS2/c14-10-8-3-1-2-4-9(8)12-11-13(10)5-7(6-15)16-11/h7,15H,1-6H2
InChIKeyPWFNAWNZMYEWEL-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.53
Rot. Bonds1

About 2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one

2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one (PubChem CID 10171482) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
PubChem CID10171482
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
SMILESO=c1c2c(nc3n1CC(CS)S3)CCCC2
InChIInChI=1S/C11H14N2OS2/c14-10-8-3-1-2-4-9(8)12-11-13(10)5-7(6-15)16-11/h7,15H,1-6H2
InChIKeyPWFNAWNZMYEWEL-UHFFFAOYSA-N
XLogP1.53
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one with MolForge

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Related Compounds

3-(2-(azepan-1-yl)-2-oxoethyl)-6,7,8,9-tetrahydro-2H-thiazolo[2,3-b]quinazolin-5(3H)-one
CID 44044899
N,N-diethyl-2-(4-oxo(3,5,6,7,8-pentahydroquinazolin-2-ylthio))acetamide
CID 135713613
2-(2-Oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136363184
10-Thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 10878030
3,4,7,8,9,10-hexahydro-2H-[1,3]thiazino[2,3-b]quinazolin-6-one
CID 10977042
2,3,6,7,8,9-Hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 10867512
10-Thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one
CID 10976692
3-Methyl-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 10987846
4-methyl-3,4,7,8,9,10-hexahydro-2H-[1,3]thiazino[2,3-b]quinazolin-6-one
CID 11806641
7-Methyl-6-(3-methylbutyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17122092
N,N-diethyl-2-(5-oxo-3,5,6,7,8,9-hexahydro-2H-thiazolo[2,3-b]quinazolin-3-yl)acetamide
CID 45512346
2-(5-oxo-3,5,6,7,8,9-hexahydro-2H-thiazolo[2,3-b]quinazolin-3-yl)-N,N-dipropylacetamide
CID 45512347

Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one (CID 10171482) is 2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one is O=c1c2c(nc3n1CC(CS)S3)CCCC2.
What is the InChIKey of 2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
The InChIKey is PWFNAWNZMYEWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c14-10-8-3-1-2-4-9(8)12-11-13(10)5-7(6-15)16-11/h7,15H,1-6H2.
What are the key properties of 2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one?
2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one has a molecular weight of 254.38 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 10171482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).