3-prop-2-ynyl-1,3-benzothiazol-2-imine

C10H8N2S — CID 11601451

IUPAC3-prop-2-ynyl-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2ccccc2n1CC#C
InChIInChI=1S/C10H8N2S/c1-2-7-12-8-5-3-4-6-9(8)13-10(12)11/h1,3-6,11H,7H2/b11-10-
InChIKeyPQPZPXLJTWLWNA-KHPPLWFESA-N
MW188.26 g/mol
LogP1.82
Rot. Bonds1

About 3-prop-2-ynyl-1,3-benzothiazol-2-imine

3-prop-2-ynyl-1,3-benzothiazol-2-imine (PubChem CID 11601451) has the molecular formula C10H8N2S and a molecular weight of 188.26 g/mol. Its IUPAC name is 3-prop-2-ynyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-prop-2-ynyl-1,3-benzothiazol-2-imine
PubChem CID11601451
Molecular FormulaC10H8N2S
Molecular Weight188.26 g/mol
Exact Mass188.04
IUPAC Name3-prop-2-ynyl-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2ccccc2n1CC#C
InChIInChI=1S/C10H8N2S/c1-2-7-12-8-5-3-4-6-9(8)13-10(12)11/h1,3-6,11H,7H2/b11-10-
InChIKeyPQPZPXLJTWLWNA-KHPPLWFESA-N
XLogP1.82
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-1,3-benzothiazol-2-imine?
The IUPAC name of 3-prop-2-ynyl-1,3-benzothiazol-2-imine (CID 11601451) is 3-prop-2-ynyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-prop-2-ynyl-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-prop-2-ynyl-1,3-benzothiazol-2-imine is [H]/N=c1\sc2ccccc2n1CC#C.
What is the InChIKey of 3-prop-2-ynyl-1,3-benzothiazol-2-imine?
The InChIKey is PQPZPXLJTWLWNA-KHPPLWFESA-N. The full InChI is InChI=1S/C10H8N2S/c1-2-7-12-8-5-3-4-6-9(8)13-10(12)11/h1,3-6,11H,7H2/b11-10-.
What are the key properties of 3-prop-2-ynyl-1,3-benzothiazol-2-imine?
3-prop-2-ynyl-1,3-benzothiazol-2-imine has a molecular weight of 188.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 11601451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).