6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol

C12H12N2OS — CID 165011669

IUPAC6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol
SMILESCc1nc2c(O)cc(C#CCCN)cc2s1
InChIInChI=1S/C12H12N2OS/c1-8-14-12-10(15)6-9(4-2-3-5-13)7-11(12)16-8/h6-7,15H,3,5,13H2,1H3
InChIKeyBZUKAJIMANAMTR-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.01
Rot. Bonds1

About 6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol

6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol (PubChem CID 165011669) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol
PubChem CID165011669
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol
SMILESCc1nc2c(O)cc(C#CCCN)cc2s1
InChIInChI=1S/C12H12N2OS/c1-8-14-12-10(15)6-9(4-2-3-5-13)7-11(12)16-8/h6-7,15H,3,5,13H2,1H3
InChIKeyBZUKAJIMANAMTR-UHFFFAOYSA-N
XLogP2.01
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide
CID 165057903
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
N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide
CID 165054486
2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol
CID 138713798
2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
CID 138714057
2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
CID 138714136
(2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid
CID 174110832
N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide
CID 138713874
2,6-dimethyl-1,3-benzothiazol-5-ol
CID 126677405
N-benzyl-2-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 165087662
2-(2-aminoethyl)-4-methyl-1,3-benzothiazol-6-ol
CID 39107177

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol?
The IUPAC name of 6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol (CID 165011669) is 6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol.
What is the SMILES notation for 6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol?
The canonical SMILES for 6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol is Cc1nc2c(O)cc(C#CCCN)cc2s1.
What is the InChIKey of 6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol?
The InChIKey is BZUKAJIMANAMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-14-12-10(15)6-9(4-2-3-5-13)7-11(12)16-8/h6-7,15H,3,5,13H2,1H3.
What are the key properties of 6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol?
6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol has a molecular weight of 232.31 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol is sourced from PubChem (CID 165011669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).