4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol

C12H15NOS — CID 126516811

IUPAC4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol
SMILESCC(O)=CCC1Sc2ccccc2N1C
InChIInChI=1S/C12H15NOS/c1-9(14)7-8-12-13(2)10-5-3-4-6-11(10)15-12/h3-7,12,14H,8H2,1-2H3
InChIKeyOPOZERKPSJIROF-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.41
Rot. Bonds2

About 4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol

4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol (PubChem CID 126516811) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol.

Molecular Properties

Compound Name4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol
PubChem CID126516811
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol
SMILESCC(O)=CCC1Sc2ccccc2N1C
InChIInChI=1S/C12H15NOS/c1-9(14)7-8-12-13(2)10-5-3-4-6-11(10)15-12/h3-7,12,14H,8H2,1-2H3
InChIKeyOPOZERKPSJIROF-UHFFFAOYSA-N
XLogP3.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methyl-2H-1,3-benzothiazol-2-yl)butan-2-one
CID 14360336
(3-methyl-2H-1,3-benzothiazol-2-yl)methanesulfinic acid
CID 174635092
3-methyl-2H-1,3-benzothiazole-2-carbaldehyde
CID 174407805
3-methyl-2H-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 175255836
acetic acid;(1,3-dimethylbenzimidazol-2-ylidene)methyl-(3-methyl-2H-1,3-benzothiazol-2-yl)diazene
CID 170840967
2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid
CID 174323194
3-methyl-2-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfonyl]-2H-1,3-benzothiazole
CID 174831348
carbamic acid;1-[(3-methyl-2H-1,3-benzothiazol-2-yl)sulfanyl]propan-2-imine
CID 88707465
4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 175771585
3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole
CID 173287101
3-methyl-2-methylsulfonyl-2H-1,3-benzothiazole
CID 141122930
2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine
CID 131131891

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol?
The IUPAC name of 4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol (CID 126516811) is 4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol.
What is the SMILES notation for 4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol?
The canonical SMILES for 4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol is CC(O)=CCC1Sc2ccccc2N1C.
What is the InChIKey of 4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol?
The InChIKey is OPOZERKPSJIROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9(14)7-8-12-13(2)10-5-3-4-6-11(10)15-12/h3-7,12,14H,8H2,1-2H3.
What are the key properties of 4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol?
4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol has a molecular weight of 221.32 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2H-1,3-benzothiazol-2-yl)but-2-en-2-ol is sourced from PubChem (CID 126516811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).