5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole

C12H13NS — CID 22770057

IUPAC5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole
SMILESC#CCN1CSc2cc(C)c(C)cc21
InChIInChI=1S/C12H13NS/c1-4-5-13-8-14-12-7-10(3)9(2)6-11(12)13/h1,6-7H,5,8H2,2-3H3
InChIKeyGJGLQHQWSFSLBJ-UHFFFAOYSA-N
MW203.31 g/mol
LogP2.81
Rot. Bonds1

About 5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole

5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole (PubChem CID 22770057) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole
PubChem CID22770057
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole
SMILESC#CCN1CSc2cc(C)c(C)cc21
InChIInChI=1S/C12H13NS/c1-4-5-13-8-14-12-7-10(3)9(2)6-11(12)13/h1,6-7H,5,8H2,2-3H3
InChIKeyGJGLQHQWSFSLBJ-UHFFFAOYSA-N
XLogP2.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole?
The IUPAC name of 5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole (CID 22770057) is 5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole.
What is the SMILES notation for 5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole?
The canonical SMILES for 5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole is C#CCN1CSc2cc(C)c(C)cc21.
What is the InChIKey of 5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole?
The InChIKey is GJGLQHQWSFSLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-4-5-13-8-14-12-7-10(3)9(2)6-11(12)13/h1,6-7H,5,8H2,2-3H3.
What are the key properties of 5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole?
5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole has a molecular weight of 203.31 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-prop-2-ynyl-2H-1,3-benzothiazole is sourced from PubChem (CID 22770057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).