2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate

C15H13N3O4S — CID 135417057

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate
SMILESO=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1cccnc1
InChIInChI=1S/C15H13N3O4S/c19-15(11-4-3-7-16-10-11)22-9-8-17-14-12-5-1-2-6-13(12)23(20,21)18-14/h1-7,10H,8-9H2,(H,17,18)
InChIKeyKLPWQSDNGJYNTH-UHFFFAOYSA-N
MW331.35 g/mol
LogP0.98
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate (PubChem CID 135417057) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate
PubChem CID135417057
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate
SMILESO=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1cccnc1
InChIInChI=1S/C15H13N3O4S/c19-15(11-4-3-7-16-10-11)22-9-8-17-14-12-5-1-2-6-13(12)23(20,21)18-14/h1-7,10H,8-9H2,(H,17,18)
InChIKeyKLPWQSDNGJYNTH-UHFFFAOYSA-N
XLogP0.98
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.98
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 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate (CID 135417057) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate is O=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1cccnc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate?
The InChIKey is KLPWQSDNGJYNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c19-15(11-4-3-7-16-10-11)22-9-8-17-14-12-5-1-2-6-13(12)23(20,21)18-14/h1-7,10H,8-9H2,(H,17,18).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 135417057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).