[(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate

C10H9N3O3S2 — CID 144520860

IUPAC[(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C(\C#N)c1nc2c(s1)=CCCC=2
InChIInChI=1S/C10H9N3O3S2/c1-18(14,15)16-13-8(6-11)10-12-7-4-2-3-5-9(7)17-10/h4-5H,2-3H2,1H3/b13-8+
InChIKeyHECQWWUMUPMUQK-MDWZMJQESA-N
MW283.33 g/mol
LogP-0.30
Rot. Bonds3

About [(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate

[(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate (PubChem CID 144520860) has the molecular formula C10H9N3O3S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is [(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate
PubChem CID144520860
Molecular FormulaC10H9N3O3S2
Molecular Weight283.33 g/mol
Exact Mass283.01
IUPAC Name[(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C(\C#N)c1nc2c(s1)=CCCC=2
InChIInChI=1S/C10H9N3O3S2/c1-18(14,15)16-13-8(6-11)10-12-7-4-2-3-5-9(7)17-10/h4-5H,2-3H2,1H3/b13-8+
InChIKeyHECQWWUMUPMUQK-MDWZMJQESA-N
XLogP-0.30
TPSA92.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.30
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 [(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate?
The IUPAC name of [(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate (CID 144520860) is [(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate.
What is the SMILES notation for [(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate?
The canonical SMILES for [(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate is CS(=O)(=O)O/N=C(\C#N)c1nc2c(s1)=CCCC=2.
What is the InChIKey of [(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate?
The InChIKey is HECQWWUMUPMUQK-MDWZMJQESA-N. The full InChI is InChI=1S/C10H9N3O3S2/c1-18(14,15)16-13-8(6-11)10-12-7-4-2-3-5-9(7)17-10/h4-5H,2-3H2,1H3/b13-8+.
What are the key properties of [(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate?
[(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate has a molecular weight of 283.33 g/mol, XLogP of -0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano(5,6-dihydro-1,3-benzothiazol-2-yl)methylidene]amino] methanesulfonate is sourced from PubChem (CID 144520860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).