7-propan-2-yl-1,3-benzothiazole

C10H11NS — CID 21354852

IUPAC7-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1cccc2ncsc12
InChIInChI=1S/C10H11NS/c1-7(2)8-4-3-5-9-10(8)12-6-11-9/h3-7H,1-2H3
InChIKeyRPKMQWHJHBHIGL-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.42
Rot. Bonds1

About 7-propan-2-yl-1,3-benzothiazole

7-propan-2-yl-1,3-benzothiazole (PubChem CID 21354852) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 7-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name7-propan-2-yl-1,3-benzothiazole
PubChem CID21354852
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name7-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1cccc2ncsc12
InChIInChI=1S/C10H11NS/c1-7(2)8-4-3-5-9-10(8)12-6-11-9/h3-7H,1-2H3
InChIKeyRPKMQWHJHBHIGL-UHFFFAOYSA-N
XLogP3.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 7-propan-2-yl-1,3-benzothiazole (CID 21354852) is 7-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 7-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 7-propan-2-yl-1,3-benzothiazole is CC(C)c1cccc2ncsc12.
What is the InChIKey of 7-propan-2-yl-1,3-benzothiazole?
The InChIKey is RPKMQWHJHBHIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-7(2)8-4-3-5-9-10(8)12-6-11-9/h3-7H,1-2H3.
What are the key properties of 7-propan-2-yl-1,3-benzothiazole?
7-propan-2-yl-1,3-benzothiazole has a molecular weight of 177.27 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 21354852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).