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

C20H17ClN4O3S2 — CID 20938941

IUPAC2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccc(Cl)cc1N(C)S2(=O)=O
InChIInChI=1S/C20H17ClN4O3S2/c1-12-5-3-4-6-15(12)23-18(26)11-29-20-22-10-17-19(24-20)14-8-7-13(21)9-16(14)25(2)30(17,27)28/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyHDLVRKPOAPLHRZ-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.97
Rot. Bonds4

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

2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide (PubChem CID 20938941) has the molecular formula C20H17ClN4O3S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
PubChem CID20938941
Molecular FormulaC20H17ClN4O3S2
Molecular Weight460.97 g/mol
Exact Mass460.04
IUPAC Name2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccc(Cl)cc1N(C)S2(=O)=O
InChIInChI=1S/C20H17ClN4O3S2/c1-12-5-3-4-6-15(12)23-18(26)11-29-20-22-10-17-19(24-20)14-8-7-13(21)9-16(14)25(2)30(17,27)28/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyHDLVRKPOAPLHRZ-UHFFFAOYSA-N
XLogP3.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.97
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-(4-fluoro-2-methylphenyl)acetamide
CID 46336155
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 46336171
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938902
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 46336157
N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 46336137
2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 20938844
8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331878
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
N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938898
ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
CID 46336246
N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938832

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-(2-methylphenyl)acetamide?
The IUPAC name of 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide (CID 20938941) is 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=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-(2-methylphenyl)acetamide?
The InChIKey is HDLVRKPOAPLHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S2/c1-12-5-3-4-6-15(12)23-18(26)11-29-20-22-10-17-19(24-20)14-8-7-13(21)9-16(14)25(2)30(17,27)28/h3-10H,11H2,1-2H3,(H,23,26).
What are the key properties of 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide?
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide has a molecular weight of 460.97 g/mol, XLogP of 3.97, 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 20938941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).