1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone

C19H14ClN3O3S2 — CID 20938878

IUPAC1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone
SMILESCN1c2ccccc2-c2nc(SCC(=O)c3ccc(Cl)cc3)ncc2S1(=O)=O
InChIInChI=1S/C19H14ClN3O3S2/c1-23-15-5-3-2-4-14(15)18-17(28(23,25)26)10-21-19(22-18)27-11-16(24)12-6-8-13(20)9-7-12/h2-10H,11H2,1H3
InChIKeyVNXHEBLLVGYAKU-UHFFFAOYSA-N
MW431.93 g/mol
LogP3.91
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone

1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone (PubChem CID 20938878) has the molecular formula C19H14ClN3O3S2 and a molecular weight of 431.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone
PubChem CID20938878
Molecular FormulaC19H14ClN3O3S2
Molecular Weight431.93 g/mol
Exact Mass431.02
IUPAC Name1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone
SMILESCN1c2ccccc2-c2nc(SCC(=O)c3ccc(Cl)cc3)ncc2S1(=O)=O
InChIInChI=1S/C19H14ClN3O3S2/c1-23-15-5-3-2-4-14(15)18-17(28(23,25)26)10-21-19(22-18)27-11-16(24)12-6-8-13(20)9-7-12/h2-10H,11H2,1H3
InChIKeyVNXHEBLLVGYAKU-UHFFFAOYSA-N
XLogP3.91
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 20938844
ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
CID 20938858
N-(4-ethylphenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938876
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 20938941
N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 46336137
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 46336171
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 20938722
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938902
1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone
CID 20938752
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 46336157
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide
CID 46336155
9-chloro-2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331846

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone (CID 20938878) is 1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone is CN1c2ccccc2-c2nc(SCC(=O)c3ccc(Cl)cc3)ncc2S1(=O)=O.
What is the InChIKey of 1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone?
The InChIKey is VNXHEBLLVGYAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S2/c1-23-15-5-3-2-4-14(15)18-17(28(23,25)26)10-21-19(22-18)27-11-16(24)12-6-8-13(20)9-7-12/h2-10H,11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone?
1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone has a molecular weight of 431.93 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone is sourced from PubChem (CID 20938878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).