[1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate

C12H9N3O3S2 — CID 140887408

IUPAC[1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate
SMILESCC(=NOS(=O)(=O)c1ccccc1)c1nc(C#N)cs1
InChIInChI=1S/C12H9N3O3S2/c1-9(12-14-10(7-13)8-19-12)15-18-20(16,17)11-5-3-2-4-6-11/h2-6,8H,1H3
InChIKeyDVTYBUMAKLTSKH-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.14
Rot. Bonds4

About [1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate

[1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate (PubChem CID 140887408) has the molecular formula C12H9N3O3S2 and a molecular weight of 307.36 g/mol. Its IUPAC name is [1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate.

Molecular Properties

Compound Name[1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate
PubChem CID140887408
Molecular FormulaC12H9N3O3S2
Molecular Weight307.36 g/mol
Exact Mass307.01
IUPAC Name[1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate
SMILESCC(=NOS(=O)(=O)c1ccccc1)c1nc(C#N)cs1
InChIInChI=1S/C12H9N3O3S2/c1-9(12-14-10(7-13)8-19-12)15-18-20(16,17)11-5-3-2-4-6-11/h2-6,8H,1H3
InChIKeyDVTYBUMAKLTSKH-UHFFFAOYSA-N
XLogP2.14
TPSA92.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate?
The IUPAC name of [1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate (CID 140887408) is [1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate.
What is the SMILES notation for [1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate?
The canonical SMILES for [1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate is CC(=NOS(=O)(=O)c1ccccc1)c1nc(C#N)cs1.
What is the InChIKey of [1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate?
The InChIKey is DVTYBUMAKLTSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S2/c1-9(12-14-10(7-13)8-19-12)15-18-20(16,17)11-5-3-2-4-6-11/h2-6,8H,1H3.
What are the key properties of [1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate?
[1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate has a molecular weight of 307.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-1,3-thiazol-2-yl)ethylideneamino] benzenesulfonate is sourced from PubChem (CID 140887408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).