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'}

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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).