2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C24H20N4O3S2 — CID 4885326

IUPAC2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1c2ccccc2nc(SCc2cc(=O)n3c(n2)sc2ccccc23)n1CC1CCCO1
InChIInChI=1S/C24H20N4O3S2/c29-21-12-15(25-24-28(21)19-9-3-4-10-20(19)33-24)14-32-23-26-18-8-2-1-7-17(18)22(30)27(23)13-16-6-5-11-31-16/h1-4,7-10,12,16H,5-6,11,13-14H2
InChIKeyIPYAZPNKAUPNGZ-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.09
Rot. Bonds5

About 2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 4885326) has the molecular formula C24H20N4O3S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID4885326
Molecular FormulaC24H20N4O3S2
Molecular Weight476.58 g/mol
Exact Mass476.10
IUPAC Name2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1c2ccccc2nc(SCc2cc(=O)n3c(n2)sc2ccccc23)n1CC1CCCO1
InChIInChI=1S/C24H20N4O3S2/c29-21-12-15(25-24-28(21)19-9-3-4-10-20(19)33-24)14-32-23-26-18-8-2-1-7-17(18)22(30)27(23)13-16-6-5-11-31-16/h1-4,7-10,12,16H,5-6,11,13-14H2
InChIKeyIPYAZPNKAUPNGZ-UHFFFAOYSA-N
XLogP4.09
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 26919048
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 5099069
N-[4-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 40791481
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
N-(1-cyclopropylethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 51215577
2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42900165
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515453
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 47004092
2-[(3-nitrophenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41176704
N-[(2S)-3-methylbutan-2-yl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869030

Frequently Asked Questions

What is the IUPAC name of 2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 4885326) is 2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1c2ccccc2nc(SCc2cc(=O)n3c(n2)sc2ccccc23)n1CC1CCCO1.
What is the InChIKey of 2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is IPYAZPNKAUPNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S2/c29-21-12-15(25-24-28(21)19-9-3-4-10-20(19)33-24)14-32-23-26-18-8-2-1-7-17(18)22(30)27(23)13-16-6-5-11-31-16/h1-4,7-10,12,16H,5-6,11,13-14H2.
What are the key properties of 2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 476.58 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 4885326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).