2,4,5,7a-tetrahydro-1,3-benzothiazole

C7H9NS — CID 57194343

IUPAC2,4,5,7a-tetrahydro-1,3-benzothiazole
SMILESC1=CC2SCN=C2CC1
InChIInChI=1S/C7H9NS/c1-2-4-7-6(3-1)8-5-9-7/h2,4,7H,1,3,5H2
InChIKeyKIJBGBWEJGRBIC-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.85
Rot. Bonds

About 2,4,5,7a-tetrahydro-1,3-benzothiazole

2,4,5,7a-tetrahydro-1,3-benzothiazole (PubChem CID 57194343) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 2,4,5,7a-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2,4,5,7a-tetrahydro-1,3-benzothiazole
PubChem CID57194343
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name2,4,5,7a-tetrahydro-1,3-benzothiazole
SMILESC1=CC2SCN=C2CC1
InChIInChI=1S/C7H9NS/c1-2-4-7-6(3-1)8-5-9-7/h2,4,7H,1,3,5H2
InChIKeyKIJBGBWEJGRBIC-UHFFFAOYSA-N
XLogP1.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dihydrobenzo[d]thiazole
CID 50923656
2,4,5,6-Tetrahydro-1,3-benzothiazole
CID 19000519
4,6a-dihydro-2H-cyclopenta[d][1,3]thiazole
CID 91572485
6-(2,3-Dihydrothiophen-2-yl)-2,3-dihydropyridine
CID 155216911
6-pentyl-4-prop-2-enyl-2H-1,3-thiazine
CID 174667244
2-Bromo-2,4,5,6-tetrahydro-1,3-benzothiazole
CID 175752095

Frequently Asked Questions

What is the IUPAC name of 2,4,5,7a-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2,4,5,7a-tetrahydro-1,3-benzothiazole (CID 57194343) is 2,4,5,7a-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2,4,5,7a-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2,4,5,7a-tetrahydro-1,3-benzothiazole is C1=CC2SCN=C2CC1.
What is the InChIKey of 2,4,5,7a-tetrahydro-1,3-benzothiazole?
The InChIKey is KIJBGBWEJGRBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-2-4-7-6(3-1)8-5-9-7/h2,4,7H,1,3,5H2.
What are the key properties of 2,4,5,7a-tetrahydro-1,3-benzothiazole?
2,4,5,7a-tetrahydro-1,3-benzothiazole has a molecular weight of 139.22 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,7a-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 57194343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).