2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide

C16H17ClN4O3S2 — CID 46336171

IUPAC2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1ncc2c(n1)-c1ccc(Cl)cc1N(C)S2(=O)=O
InChIInChI=1S/C16H17ClN4O3S2/c1-9(2)19-14(22)8-25-16-18-7-13-15(20-16)11-5-4-10(17)6-12(11)21(3)26(13,23)24/h4-7,9H,8H2,1-3H3,(H,19,22)
InChIKeyXRKPAQJXRSEWTO-UHFFFAOYSA-N
MW412.92 g/mol
LogP2.55
Rot. Bonds4

About 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide

2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide (PubChem CID 46336171) has the molecular formula C16H17ClN4O3S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide
PubChem CID46336171
Molecular FormulaC16H17ClN4O3S2
Molecular Weight412.92 g/mol
Exact Mass412.04
IUPAC Name2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1ncc2c(n1)-c1ccc(Cl)cc1N(C)S2(=O)=O
InChIInChI=1S/C16H17ClN4O3S2/c1-9(2)19-14(22)8-25-16-18-7-13-15(20-16)11-5-4-10(17)6-12(11)21(3)26(13,23)24/h4-7,9H,8H2,1-3H3,(H,19,22)
InChIKeyXRKPAQJXRSEWTO-UHFFFAOYSA-N
XLogP2.55
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 20938941
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
N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 46336137
8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331878
8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331897
1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone
CID 20938878
2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 46336131
3-[(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylmethyl]benzonitrile
CID 53331886
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938902
2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 20938844
2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 46336243

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide (CID 46336171) is 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1ncc2c(n1)-c1ccc(Cl)cc1N(C)S2(=O)=O.
What is the InChIKey of 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide?
The InChIKey is XRKPAQJXRSEWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S2/c1-9(2)19-14(22)8-25-16-18-7-13-15(20-16)11-5-4-10(17)6-12(11)21(3)26(13,23)24/h4-7,9H,8H2,1-3H3,(H,19,22).
What are the key properties of 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide?
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide has a molecular weight of 412.92 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 46336171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).