2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid

C11H7N3O2S2 — CID 107806763

IUPAC2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C11H7N3O2S2/c15-10(16)8-4-17-11(14-8)13-6-1-2-7-9(3-6)18-5-12-7/h1-5H,(H,13,14)(H,15,16)
InChIKeyIXKVEVRNULAJAC-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.19
Rot. Bonds3

About 2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid

2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 107806763) has the molecular formula C11H7N3O2S2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID107806763
Molecular FormulaC11H7N3O2S2
Molecular Weight277.33 g/mol
Exact Mass277.00
IUPAC Name2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C11H7N3O2S2/c15-10(16)8-4-17-11(14-8)13-6-1-2-7-9(3-6)18-5-12-7/h1-5H,(H,13,14)(H,15,16)
InChIKeyIXKVEVRNULAJAC-UHFFFAOYSA-N
XLogP3.19
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 107806768
2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024072
2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 104781916
ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate
CID 107806769
4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid
CID 107805858
2-(4-tert-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023863
2-amino-5-(1,3-benzothiazol-6-ylamino)benzamide
CID 107800531
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619
N-(5-bromo-1,3,4-thiadiazol-2-yl)-1,3-benzothiazol-6-amine
CID 107800236
2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 59802438
2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379878
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid (CID 107806763) is 2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(Nc2ccc3ncsc3c2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is IXKVEVRNULAJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S2/c15-10(16)8-4-17-11(14-8)13-6-1-2-7-9(3-6)18-5-12-7/h1-5H,(H,13,14)(H,15,16).
What are the key properties of 2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid?
2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 277.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 107806763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).