3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile

C19H13ClN4O2S2 — CID 53331886

IUPAC3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile
SMILESCN1c2cc(Cl)ccc2-c2nc(SCc3cccc(C#N)c3)ncc2S1(=O)=O
InChIInChI=1S/C19H13ClN4O2S2/c1-24-16-8-14(20)5-6-15(16)18-17(28(24,25)26)10-22-19(23-18)27-11-13-4-2-3-12(7-13)9-21/h2-8,10H,11H2,1H3
InChIKeyKFZBXWIUTYLOGU-UHFFFAOYSA-N
MW428.93 g/mol
LogP4.10
Rot. Bonds3

About 3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile

3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 53331886) has the molecular formula C19H13ClN4O2S2 and a molecular weight of 428.93 g/mol. Its IUPAC name is 3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID53331886
Molecular FormulaC19H13ClN4O2S2
Molecular Weight428.93 g/mol
Exact Mass428.02
IUPAC Name3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile
SMILESCN1c2cc(Cl)ccc2-c2nc(SCc3cccc(C#N)c3)ncc2S1(=O)=O
InChIInChI=1S/C19H13ClN4O2S2/c1-24-16-8-14(20)5-6-15(16)18-17(28(24,25)26)10-22-19(23-18)27-11-13-4-2-3-12(7-13)9-21/h2-8,10H,11H2,1H3
InChIKeyKFZBXWIUTYLOGU-UHFFFAOYSA-N
XLogP4.10
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

9-chloro-2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331846
9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331841
1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone
CID 20938878
2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 46336254
N-(4-ethylphenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938876
3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
CID 43302110
3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile
CID 79528637
2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 46336291
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 40552199
3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 135266910
4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile
CID 43055689

Frequently Asked Questions

What is the IUPAC name of 3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile (CID 53331886) is 3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile is CN1c2cc(Cl)ccc2-c2nc(SCc3cccc(C#N)c3)ncc2S1(=O)=O.
What is the InChIKey of 3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is KFZBXWIUTYLOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S2/c1-24-16-8-14(20)5-6-15(16)18-17(28(24,25)26)10-22-19(23-18)27-11-13-4-2-3-12(7-13)9-21/h2-8,10H,11H2,1H3.
What are the key properties of 3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile?
3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 428.93 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 53331886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).