2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C23H18N4O4S2 — CID 22110180

IUPAC2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nc3ccccc3c2=O)nc1
InChIInChI=1S/C23H18N4O4S2/c1-15-10-11-20(24-14-15)27-22(29)16-6-2-4-8-18(16)25-23(27)32-13-12-26-21(28)17-7-3-5-9-19(17)33(26,30)31/h2-11,14H,12-13H2,1H3
InChIKeyXUZICAPSCUIMGM-UHFFFAOYSA-N
MW478.56 g/mol
LogP3.03
Rot. Bonds5

About 2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 22110180) has the molecular formula C23H18N4O4S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID22110180
Molecular FormulaC23H18N4O4S2
Molecular Weight478.56 g/mol
Exact Mass478.08
IUPAC Name2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nc3ccccc3c2=O)nc1
InChIInChI=1S/C23H18N4O4S2/c1-15-10-11-20(24-14-15)27-22(29)16-6-2-4-8-18(16)25-23(27)32-13-12-26-21(28)17-7-3-5-9-19(17)33(26,30)31/h2-11,14H,12-13H2,1H3
InChIKeyXUZICAPSCUIMGM-UHFFFAOYSA-N
XLogP3.03
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

2-(2-hydroxyethylsulfanyl)-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 42895290
3-(5-methyl-2-pyridinyl)-2-(phenanthridin-6-ylmethylsulfanyl)quinazolin-4-one
CID 46821916
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 17404225
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 42984421
N-[(2S)-butan-2-yl]-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40583990
3-(5-methyl-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 95737542
4-[[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 27592797
ethyl 2-(N-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)acetate
CID 55321004
3-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethoxy]benzonitrile
CID 60514861
(2R)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40584034
3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35206896
N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112784018

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 22110180) is 2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1ccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nc3ccccc3c2=O)nc1.
What is the InChIKey of 2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is XUZICAPSCUIMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S2/c1-15-10-11-20(24-14-15)27-22(29)16-6-2-4-8-18(16)25-23(27)32-13-12-26-21(28)17-7-3-5-9-19(17)33(26,30)31/h2-11,14H,12-13H2,1H3.
What are the key properties of 2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 478.56 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 22110180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).