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

C9H12N2O2S — CID 84679162

IUPAC2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid
SMILESNc1nc2c(s1)CCCCC2C(=O)O
InChIInChI=1S/C9H12N2O2S/c10-9-11-7-5(8(12)13)3-1-2-4-6(7)14-9/h5H,1-4H2,(H2,10,11)(H,12,13)
InChIKeyDTNRIISCGRPTBR-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.62
Rot. Bonds1

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

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid (PubChem CID 84679162) 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-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid
PubChem CID84679162
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid
SMILESNc1nc2c(s1)CCCCC2C(=O)O
InChIInChI=1S/C9H12N2O2S/c10-9-11-7-5(8(12)13)3-1-2-4-6(7)14-9/h5H,1-4H2,(H2,10,11)(H,12,13)
InChIKeyDTNRIISCGRPTBR-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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Related Compounds

2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride
CID 119041795
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-8-carboxylic acid
CID 90303456
(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 87488588
2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 82672852
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64976468
4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid
CID 166337908
2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 59681868
4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155964591
(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 87487579
(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 86313335
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 15101103

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid?
The IUPAC name of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid (CID 84679162) is 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid.
What is the SMILES notation for 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid?
The canonical SMILES for 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid is Nc1nc2c(s1)CCCCC2C(=O)O.
What is the InChIKey of 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid?
The InChIKey is DTNRIISCGRPTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c10-9-11-7-5(8(12)13)3-1-2-4-6(7)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-4-carboxylic acid?
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-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-4-carboxylic acid is sourced from PubChem (CID 84679162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).