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

C18H18N2O4S — CID 135418606

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18N2O4S/c1-13-7-2-3-8-14(13)18(21)24-12-6-11-19-17-15-9-4-5-10-16(15)25(22,23)20-17/h2-5,7-10H,6,11-12H2,1H3,(H,19,20)
InChIKeyWQDDMUNHEHZRDL-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.28
Rot. Bonds5

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methylbenzoate (PubChem CID 135418606) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methylbenzoate.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methylbenzoate
PubChem CID135418606
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18N2O4S/c1-13-7-2-3-8-14(13)18(21)24-12-6-11-19-17-15-9-4-5-10-16(15)25(22,23)20-17/h2-5,7-10H,6,11-12H2,1H3,(H,19,20)
InChIKeyWQDDMUNHEHZRDL-UHFFFAOYSA-N
XLogP2.28
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylbenzoate?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methylbenzoate (CID 135418606) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methylbenzoate.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methylbenzoate?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methylbenzoate is Cc1ccccc1C(=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-methylbenzoate?
The InChIKey is WQDDMUNHEHZRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-13-7-2-3-8-14(13)18(21)24-12-6-11-19-17-15-9-4-5-10-16(15)25(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-methylbenzoate?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methylbenzoate has a molecular weight of 358.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-methylbenzoate is sourced from PubChem (CID 135418606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).