2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid

C9H7N3O3S — CID 65348728

IUPAC2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESNC(=O)Nc1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C9H7N3O3S/c10-8(15)12-9-11-5-2-1-4(7(13)14)3-6(5)16-9/h1-3H,(H,13,14)(H3,10,11,12,15)
InChIKeyANYTXXLWUTUSLT-UHFFFAOYSA-N
MW237.24 g/mol
LogP1.49
Rot. Bonds2

About 2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid

2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 65348728) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
PubChem CID65348728
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESNC(=O)Nc1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C9H7N3O3S/c10-8(15)12-9-11-5-2-1-4(7(13)14)3-6(5)16-9/h1-3H,(H,13,14)(H3,10,11,12,15)
InChIKeyANYTXXLWUTUSLT-UHFFFAOYSA-N
XLogP1.49
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
2-(dimethylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 79154501
2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348581
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348587
2-(furan-3-carbonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348957
2-(1H-pyrazole-5-carbonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348770
2-[(4-methylthiophene-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 79812305
2-[(4-methylthiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127667
2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 104855773

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid (CID 65348728) is 2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid is NC(=O)Nc1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is ANYTXXLWUTUSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c10-8(15)12-9-11-5-2-1-4(7(13)14)3-6(5)16-9/h1-3H,(H,13,14)(H3,10,11,12,15).
What are the key properties of 2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid?
2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 237.24 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 65348728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).