2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

C13H9N3O3S2 — CID 66379878

IUPAC2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)c1ccc2ncsc2c1
InChIInChI=1S/C13H9N3O3S2/c17-12(7-1-2-8-10(3-7)21-6-15-8)14-4-11-16-9(5-20-11)13(18)19/h1-3,5-6H,4H2,(H,14,17)(H,18,19)
InChIKeyDEUGDYGRTKVQGX-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.38
Rot. Bonds4

About 2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379878) has the molecular formula C13H9N3O3S2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379878
Molecular FormulaC13H9N3O3S2
Molecular Weight319.37 g/mol
Exact Mass319.01
IUPAC Name2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)c1ccc2ncsc2c1
InChIInChI=1S/C13H9N3O3S2/c17-12(7-1-2-8-10(3-7)21-6-15-8)14-4-11-16-9(5-20-11)13(18)19/h1-3,5-6H,4H2,(H,14,17)(H,18,19)
InChIKeyDEUGDYGRTKVQGX-UHFFFAOYSA-N
XLogP2.38
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(naphthalene-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 166178694
2-[[(3-hydroxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381423
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380263
2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379283
N-(1H-pyrazol-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 60735987
2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245284
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244720
1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate
CID 159851298
N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
5-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 60725191

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66379878) is 2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(NCc1nc(C(=O)O)cs1)c1ccc2ncsc2c1.
What is the InChIKey of 2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DEUGDYGRTKVQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S2/c17-12(7-1-2-8-10(3-7)21-6-15-8)14-4-11-16-9(5-20-11)13(18)19/h1-3,5-6H,4H2,(H,14,17)(H,18,19).
What are the key properties of 2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 319.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).