2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol

C17H16N4O2S — CID 138714136

IUPAC2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
SMILESCOc1cc(N)ccc1NCC#Cc1cc(O)c2nc(N)sc2c1
InChIInChI=1S/C17H16N4O2S/c1-23-14-9-11(18)4-5-12(14)20-6-2-3-10-7-13(22)16-15(8-10)24-17(19)21-16/h4-5,7-9,20,22H,6,18H2,1H3,(H2,19,21)
InChIKeyCGLAUQPCAUKBAX-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.64
Rot. Bonds3

About 2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol

2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol (PubChem CID 138714136) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
PubChem CID138714136
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
SMILESCOc1cc(N)ccc1NCC#Cc1cc(O)c2nc(N)sc2c1
InChIInChI=1S/C17H16N4O2S/c1-23-14-9-11(18)4-5-12(14)20-6-2-3-10-7-13(22)16-15(8-10)24-17(19)21-16/h4-5,7-9,20,22H,6,18H2,1H3,(H2,19,21)
InChIKeyCGLAUQPCAUKBAX-UHFFFAOYSA-N
XLogP2.64
TPSA106.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol?
The IUPAC name of 2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol (CID 138714136) is 2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol is COc1cc(N)ccc1NCC#Cc1cc(O)c2nc(N)sc2c1.
What is the InChIKey of 2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol?
The InChIKey is CGLAUQPCAUKBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-23-14-9-11(18)4-5-12(14)20-6-2-3-10-7-13(22)16-15(8-10)24-17(19)21-16/h4-5,7-9,20,22H,6,18H2,1H3,(H2,19,21).
What are the key properties of 2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol?
2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol has a molecular weight of 340.41 g/mol, XLogP of 2.64, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 138714136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).