methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate

C18H15N3O6S2 — CID 56576421

IUPACmethyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)c1O
InChIInChI=1S/C18H15N3O6S2/c1-27-17(24)11-3-2-4-12(15(11)22)19-16(23)10-5-6-13-14(9-10)28-18-20-29(25,26)8-7-21(13)18/h2-6,9,22H,7-8H2,1H3,(H,19,23)
InChIKeyRVFZTFODIHISDY-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.04
Rot. Bonds3

About methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate

methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate (PubChem CID 56576421) has the molecular formula C18H15N3O6S2 and a molecular weight of 433.47 g/mol. Its IUPAC name is methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate
PubChem CID56576421
Molecular FormulaC18H15N3O6S2
Molecular Weight433.47 g/mol
Exact Mass433.04
IUPAC Namemethyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)c1O
InChIInChI=1S/C18H15N3O6S2/c1-27-17(24)11-3-2-4-12(15(11)22)19-16(23)10-5-6-13-14(9-10)28-18-20-29(25,26)8-7-21(13)18/h2-6,9,22H,7-8H2,1H3,(H,19,23)
InChIKeyRVFZTFODIHISDY-UHFFFAOYSA-N
XLogP2.04
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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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-dioxo-N-(2-phenylphenyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55329314
2,2-dioxo-N-phenyl-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 8713711
N-[2-(4-methylphenoxy)phenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55342966
2,2-dioxo-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 17442054
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
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55422508
(2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 8765617
N-(3-methylbutan-2-yl)-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 17408899
N-[(2-methoxyphenyl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 7551248
2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide
CID 55343151
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55335622

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate?
The IUPAC name of 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) is methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)c1O.
What is the InChIKey of methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate?
The InChIKey is RVFZTFODIHISDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S2/c1-27-17(24)11-3-2-4-12(15(11)22)19-16(23)10-5-6-13-14(9-10)28-18-20-29(25,26)8-7-21(13)18/h2-6,9,22H,7-8H2,1H3,(H,19,23).
What are the key properties of methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate?
methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate has a molecular weight of 433.47 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate is sourced from PubChem (CID 56576421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).