3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate

C18H18N2O5S — CID 135412857

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18N2O5S/c1-24-15-9-4-2-7-13(15)18(21)25-12-6-11-19-17-14-8-3-5-10-16(14)26(22,23)20-17/h2-5,7-10H,6,11-12H2,1H3,(H,19,20)
InChIKeyQJVKTZOFZVQYTE-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.98
Rot. Bonds6

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate (PubChem CID 135412857) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate
PubChem CID135412857
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18N2O5S/c1-24-15-9-4-2-7-13(15)18(21)25-12-6-11-19-17-14-8-3-5-10-16(14)26(22,23)20-17/h2-5,7-10H,6,11-12H2,1H3,(H,19,20)
InChIKeyQJVKTZOFZVQYTE-UHFFFAOYSA-N
XLogP1.98
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate (CID 135412857) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate is COc1ccccc1C(=O)OCCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate?
The InChIKey is QJVKTZOFZVQYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-24-15-9-4-2-7-13(15)18(21)25-12-6-11-19-17-14-8-3-5-10-16(14)26(22,23)20-17/h2-5,7-10H,6,11-12H2,1H3,(H,19,20).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate has a molecular weight of 374.42 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methoxybenzoate is sourced from PubChem (CID 135412857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).