3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide

C11H8N2O2S — CID 165057903

IUPAC3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide
SMILESCc1nc2c(O)cc(C#CC(N)=O)cc2s1
InChIInChI=1S/C11H8N2O2S/c1-6-13-11-8(14)4-7(2-3-10(12)15)5-9(11)16-6/h4-5,14H,1H3,(H2,12,15)
InChIKeyRAGVVXZWVUOTRQ-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.15
Rot. Bonds

About 3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide

3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide (PubChem CID 165057903) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide.

Molecular Properties

Compound Name3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide
PubChem CID165057903
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide
SMILESCc1nc2c(O)cc(C#CC(N)=O)cc2s1
InChIInChI=1S/C11H8N2O2S/c1-6-13-11-8(14)4-7(2-3-10(12)15)5-9(11)16-6/h4-5,14H,1H3,(H2,12,15)
InChIKeyRAGVVXZWVUOTRQ-UHFFFAOYSA-N
XLogP1.15
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide 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

6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol
CID 165011669
N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide
CID 165090846
N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide
CID 164981350
6-hydroxy-2-methyl-1,3-benzothiazole-4-carboxylic acid
CID 84676680
N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide
CID 165054486
N-benzyl-2-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 165087662
2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
CID 138714136
2,4-dimethyl-6-propan-2-yl-1,3-benzothiazole
CID 134416802
2-methyl-1,3-benzothiazole;urea
CID 161197769
azane;2,4-dimethyl-6-nitro-1,3-benzothiazole
CID 154945938
2,6-dimethyl-1,3-benzothiazol-5-ol
CID 126677405
(2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate
CID 92644445

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide?
The IUPAC name of 3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide (CID 165057903) is 3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide.
What is the SMILES notation for 3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide?
The canonical SMILES for 3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide is Cc1nc2c(O)cc(C#CC(N)=O)cc2s1.
What is the InChIKey of 3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide?
The InChIKey is RAGVVXZWVUOTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c1-6-13-11-8(14)4-7(2-3-10(12)15)5-9(11)16-6/h4-5,14H,1H3,(H2,12,15).
What are the key properties of 3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide?
3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide has a molecular weight of 232.26 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide is sourced from PubChem (CID 165057903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).