2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

C12H14N4O2S — CID 113395811

IUPAC2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(O)C1CCCc2sc(NCc3cnc[nH]3)nc21
InChIInChI=1S/C12H14N4O2S/c17-11(18)8-2-1-3-9-10(8)16-12(19-9)14-5-7-4-13-6-15-7/h4,6,8H,1-3,5H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyCOORJEPKDGPLRY-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.98
Rot. Bonds4

About 2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 113395811) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID113395811
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(O)C1CCCc2sc(NCc3cnc[nH]3)nc21
InChIInChI=1S/C12H14N4O2S/c17-11(18)8-2-1-3-9-10(8)16-12(19-9)14-5-7-4-13-6-15-7/h4,6,8H,1-3,5H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyCOORJEPKDGPLRY-UHFFFAOYSA-N
XLogP1.98
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 59681868
2-[(5-amino-5-oxopentyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 114162848
2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395786
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 104766962
2-[2-(dimethylsulfamoyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 106343051
ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 113395648
ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 106411462
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid
CID 84679162
N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-imidazole-5-carboxamide
CID 91838021
ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 166419365
2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395760

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 113395811) is 2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is O=C(O)C1CCCc2sc(NCc3cnc[nH]3)nc21.
What is the InChIKey of 2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is COORJEPKDGPLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c17-11(18)8-2-1-3-9-10(8)16-12(19-9)14-5-7-4-13-6-15-7/h4,6,8H,1-3,5H2,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 278.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 113395811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).