2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid

C9H12N2O2S — CID 90303456

IUPAC2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid
SMILESNc1nc2c(s1)C(C(=O)O)CCCC2
InChIInChI=1S/C9H12N2O2S/c10-9-11-6-4-2-1-3-5(8(12)13)7(6)14-9/h5H,1-4H2,(H2,10,11)(H,12,13)
InChIKeyFNEUCNKAGGGLOL-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.62
Rot. Bonds1

About 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid (PubChem CID 90303456) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid.

Molecular Properties

Compound Name2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid
PubChem CID90303456
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid
SMILESNc1nc2c(s1)C(C(=O)O)CCCC2
InChIInChI=1S/C9H12N2O2S/c10-9-11-6-4-2-1-3-5(8(12)13)7(6)14-9/h5H,1-4H2,(H2,10,11)(H,12,13)
InChIKeyFNEUCNKAGGGLOL-UHFFFAOYSA-N
XLogP1.62
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid?
The IUPAC name of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid (CID 90303456) is 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid.
What is the SMILES notation for 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid?
The canonical SMILES for 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid is Nc1nc2c(s1)C(C(=O)O)CCCC2.
What is the InChIKey of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid?
The InChIKey is FNEUCNKAGGGLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c10-9-11-6-4-2-1-3-5(8(12)13)7(6)14-9/h5H,1-4H2,(H2,10,11)(H,12,13).
What are the key properties of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid?
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid is sourced from PubChem (CID 90303456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).