methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate

C14H16N4O7S — CID 136594816

IUPACmethyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2OC)c1O
InChIInChI=1S/C14H16N4O7S/c1-18(7-10(19)24-2)14(21)8-5-4-6-9(11(8)20)15-12-13(25-3)17-26(22,23)16-12/h4-6,20H,7H2,1-3H3,(H,15,16)
InChIKeyRDCXPMYNHVTTES-UHFFFAOYSA-N
MW384.37 g/mol
LogP-0.25
Rot. Bonds4

About methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate

methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate (PubChem CID 136594816) has the molecular formula C14H16N4O7S and a molecular weight of 384.37 g/mol. Its IUPAC name is methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate
PubChem CID136594816
Molecular FormulaC14H16N4O7S
Molecular Weight384.37 g/mol
Exact Mass384.07
IUPAC Namemethyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2OC)c1O
InChIInChI=1S/C14H16N4O7S/c1-18(7-10(19)24-2)14(21)8-5-4-6-9(11(8)20)15-12-13(25-3)17-26(22,23)16-12/h4-6,20H,7H2,1-3H3,(H,15,16)
InChIKeyRDCXPMYNHVTTES-UHFFFAOYSA-N
XLogP-0.25
TPSA146.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 5-0.25
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

3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxy-1,2,5-thiadiazole 1,1-dioxide;2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-N,N-dimethylbenzamide;methane
CID 158082172
methyl 2-[(2-methoxybenzoyl)-methylamino]acetate
CID 584991
3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 136594738
methyl 2-[(3-bromo-2-chlorobenzoyl)-methylamino]acetate
CID 103994339
methyl 2-[(3-chloro-2-fluorobenzoyl)-methylamino]acetate
CID 80979404
3-[(4-amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 136594862
methyl 2-[(2,6-dichlorobenzoyl)-methylamino]acetate
CID 43422763
methyl 2-[(2,4-dihydroxybenzoyl)-methylamino]acetate
CID 43422761
methyl 2-[(3-methoxypyridine-4-carbonyl)-methylamino]acetate
CID 105064217
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
CID 43409751
2-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]pyridine-3-carboxylic acid
CID 63614269
2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide
CID 142883388

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate (CID 136594816) is methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2OC)c1O.
What is the InChIKey of methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate?
The InChIKey is RDCXPMYNHVTTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O7S/c1-18(7-10(19)24-2)14(21)8-5-4-6-9(11(8)20)15-12-13(25-3)17-26(22,23)16-12/h4-6,20H,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate?
methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate has a molecular weight of 384.37 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]benzoyl]-methylamino]acetate is sourced from PubChem (CID 136594816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).