2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate

C18H18N2O6S — CID 135428340

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C18H18N2O6S/c1-24-13-9-12(10-14(11-13)25-2)18(21)26-8-7-19-17-15-5-3-4-6-16(15)27(22,23)20-17/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)
InChIKeySVUSDSBYQMHXLK-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.60
Rot. Bonds6

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate (PubChem CID 135428340) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate
PubChem CID135428340
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C18H18N2O6S/c1-24-13-9-12(10-14(11-13)25-2)18(21)26-8-7-19-17-15-5-3-4-6-16(15)27(22,23)20-17/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)
InChIKeySVUSDSBYQMHXLK-UHFFFAOYSA-N
XLogP1.60
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate
CID 135795623
propyl 4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]benzoate
CID 135995519
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide
CID 135623909
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide
CID 135858537
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137276020
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 2-bromobenzoate
CID 135497499
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate
CID 135909020
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 135634868

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate (CID 135428340) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate?
The InChIKey is SVUSDSBYQMHXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-24-13-9-12(10-14(11-13)25-2)18(21)26-8-7-19-17-15-5-3-4-6-16(15)27(22,23)20-17/h3-6,9-11H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate has a molecular weight of 390.42 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate is sourced from PubChem (CID 135428340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).