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

C20H16ClFN4O3S2 — CID 46336155

IUPAC2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide
SMILESCc1cc(F)ccc1NC(=O)CSc1ncc2c(n1)-c1ccc(Cl)cc1N(C)S2(=O)=O
InChIInChI=1S/C20H16ClFN4O3S2/c1-11-7-13(22)4-6-15(11)24-18(27)10-30-20-23-9-17-19(25-20)14-5-3-12(21)8-16(14)26(2)31(17,28)29/h3-9H,10H2,1-2H3,(H,24,27)
InChIKeyFTWHEDZFRXKVIQ-UHFFFAOYSA-N
MW478.96 g/mol
LogP4.11
Rot. Bonds4

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

2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide (PubChem CID 46336155) has the molecular formula C20H16ClFN4O3S2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide
PubChem CID46336155
Molecular FormulaC20H16ClFN4O3S2
Molecular Weight478.96 g/mol
Exact Mass478.03
IUPAC Name2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide
SMILESCc1cc(F)ccc1NC(=O)CSc1ncc2c(n1)-c1ccc(Cl)cc1N(C)S2(=O)=O
InChIInChI=1S/C20H16ClFN4O3S2/c1-11-7-13(22)4-6-15(11)24-18(27)10-30-20-23-9-17-19(25-20)14-5-3-12(21)8-16(14)26(2)31(17,28)29/h3-9H,10H2,1-2H3,(H,24,27)
InChIKeyFTWHEDZFRXKVIQ-UHFFFAOYSA-N
XLogP4.11
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.11
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-propan-2-ylacetamide
CID 46336171
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 46336157
8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331897
2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 46336291
2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 46336243
N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 46336137
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938902
8-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331878
9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331841
2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 20938844
2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 46336131

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-(4-fluoro-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-(4-fluoro-2-methylphenyl)acetamide (CID 46336155) is 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-fluoro-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-(4-fluoro-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-(4-fluoro-2-methylphenyl)acetamide is Cc1cc(F)ccc1NC(=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-(4-fluoro-2-methylphenyl)acetamide?
The InChIKey is FTWHEDZFRXKVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O3S2/c1-11-7-13(22)4-6-15(11)24-18(27)10-30-20-23-9-17-19(25-20)14-5-3-12(21)8-16(14)26(2)31(17,28)29/h3-9H,10H2,1-2H3,(H,24,27).
What are the key properties of 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide?
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide has a molecular weight of 478.96 g/mol, XLogP of 4.11, 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-(4-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 46336155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).