1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol

C19H19NOS — CID 52948734

IUPAC1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol
SMILESCc1ccc(C(O)(c2nc3ccccc3s2)C2CC2)c(C)c1
InChIInChI=1S/C19H19NOS/c1-12-7-10-15(13(2)11-12)19(21,14-8-9-14)18-20-16-5-3-4-6-17(16)22-18/h3-7,10-11,14,21H,8-9H2,1-2H3
InChIKeyPZJDSSBDEFJKFP-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.56
Rot. Bonds3

About 1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol

1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol (PubChem CID 52948734) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol
PubChem CID52948734
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol
SMILESCc1ccc(C(O)(c2nc3ccccc3s2)C2CC2)c(C)c1
InChIInChI=1S/C19H19NOS/c1-12-7-10-15(13(2)11-12)19(21,14-8-9-14)18-20-16-5-3-4-6-17(16)22-18/h3-7,10-11,14,21H,8-9H2,1-2H3
InChIKeyPZJDSSBDEFJKFP-UHFFFAOYSA-N
XLogP4.56
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol?
The IUPAC name of 1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol (CID 52948734) is 1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol.
What is the SMILES notation for 1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol?
The canonical SMILES for 1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol is Cc1ccc(C(O)(c2nc3ccccc3s2)C2CC2)c(C)c1.
What is the InChIKey of 1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol?
The InChIKey is PZJDSSBDEFJKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-12-7-10-15(13(2)11-12)19(21,14-8-9-14)18-20-16-5-3-4-6-17(16)22-18/h3-7,10-11,14,21H,8-9H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol?
1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol has a molecular weight of 309.43 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-cyclopropyl-(2,4-dimethylphenyl)methanol is sourced from PubChem (CID 52948734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).