2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol

C14H12N2OS — CID 143177380

IUPAC2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol
SMILESNC1=CCC=C(c2nc3ccc(O)cc3s2)C=C1
InChIInChI=1S/C14H12N2OS/c15-10-3-1-2-9(4-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,17H,1,15H2
InChIKeyIJIQPWUBUBCDHY-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.19
Rot. Bonds1

About 2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol

2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol (PubChem CID 143177380) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol
PubChem CID143177380
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol
SMILESNC1=CCC=C(c2nc3ccc(O)cc3s2)C=C1
InChIInChI=1S/C14H12N2OS/c15-10-3-1-2-9(4-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,17H,1,15H2
InChIKeyIJIQPWUBUBCDHY-UHFFFAOYSA-N
XLogP3.19
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol?
The IUPAC name of 2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol (CID 143177380) is 2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol is NC1=CCC=C(c2nc3ccc(O)cc3s2)C=C1.
What is the InChIKey of 2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol?
The InChIKey is IJIQPWUBUBCDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c15-10-3-1-2-9(4-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,17H,1,15H2.
What are the key properties of 2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol?
2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol has a molecular weight of 256.33 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol is sourced from PubChem (CID 143177380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).