methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate

C21H18N4O5S2 — CID 2821721

IUPACmethyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SCC(=O)Nc3ccccc3)nc1-2
InChIInChI=1S/C21H18N4O5S2/c1-25-16-10-13(20(27)30-2)8-9-15(16)19-17(32(25,28)29)11-22-21(24-19)31-12-18(26)23-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyINSCZOPUGAMFTL-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.80
Rot. Bonds5

About methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate

methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (PubChem CID 2821721) has the molecular formula C21H18N4O5S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
PubChem CID2821721
Molecular FormulaC21H18N4O5S2
Molecular Weight470.53 g/mol
Exact Mass470.07
IUPAC Namemethyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SCC(=O)Nc3ccccc3)nc1-2
InChIInChI=1S/C21H18N4O5S2/c1-25-16-10-13(20(27)30-2)8-9-15(16)19-17(32(25,28)29)11-22-21(24-19)31-12-18(26)23-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyINSCZOPUGAMFTL-UHFFFAOYSA-N
XLogP2.80
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The IUPAC name of methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (CID 2821721) is methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.
What is the SMILES notation for methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The canonical SMILES for methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SCC(=O)Nc3ccccc3)nc1-2.
What is the InChIKey of methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The InChIKey is INSCZOPUGAMFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S2/c1-25-16-10-13(20(27)30-2)8-9-15(16)19-17(32(25,28)29)11-22-21(24-19)31-12-18(26)23-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is sourced from PubChem (CID 2821721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).