[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

C20H18ClN3O6S2 — CID 55309667

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIInChI=1S/C20H18ClN3O6S2/c1-11-7-14(16(29-2)9-13(11)21)22-18(25)10-30-19(26)12-3-4-15-17(8-12)31-20-23-32(27,28)6-5-24(15)20/h3-4,7-9H,5-6,10H2,1-2H3,(H,22,25)
InChIKeyLKGHIPQMIPOSRW-UHFFFAOYSA-N
MW495.97 g/mol
LogP3.06
Rot. Bonds5

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (PubChem CID 55309667) has the molecular formula C20H18ClN3O6S2 and a molecular weight of 495.97 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
PubChem CID55309667
Molecular FormulaC20H18ClN3O6S2
Molecular Weight495.97 g/mol
Exact Mass495.03
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIInChI=1S/C20H18ClN3O6S2/c1-11-7-14(16(29-2)9-13(11)21)22-18(25)10-30-19(26)12-3-4-15-17(8-12)31-20-23-32(27,28)6-5-24(15)20/h3-4,7-9H,5-6,10H2,1-2H3,(H,22,25)
InChIKeyLKGHIPQMIPOSRW-UHFFFAOYSA-N
XLogP3.06
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate with MolForge

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Related Compounds

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55309630
[2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603670
[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55469320
N-(5-chloro-2-methylphenyl)-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 2541463
(4-methylphenyl)methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603654
methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate
CID 56576421
N-[(2-methoxyphenyl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 7551248
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55417787
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate
CID 42984985
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30558416
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 23773445
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2636872

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (CID 55309667) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The InChIKey is LKGHIPQMIPOSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O6S2/c1-11-7-14(16(29-2)9-13(11)21)22-18(25)10-30-19(26)12-3-4-15-17(8-12)31-20-23-32(27,28)6-5-24(15)20/h3-4,7-9H,5-6,10H2,1-2H3,(H,22,25).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate has a molecular weight of 495.97 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is sourced from PubChem (CID 55309667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).