2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid

C17H15N3O2S2 — CID 134563722

IUPAC2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)SC(c2nc3ccc4cc(N)ccc4c3s2)=NC1C(=O)O
InChIInChI=1S/C17H15N3O2S2/c1-17(2)13(16(21)22)20-15(24-17)14-19-11-6-3-8-7-9(18)4-5-10(8)12(11)23-14/h3-7,13H,18H2,1-2H3,(H,21,22)
InChIKeyFWRZLSGXVGEFQS-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.76
Rot. Bonds2

About 2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid

2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid (PubChem CID 134563722) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
PubChem CID134563722
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)SC(c2nc3ccc4cc(N)ccc4c3s2)=NC1C(=O)O
InChIInChI=1S/C17H15N3O2S2/c1-17(2)13(16(21)22)20-15(24-17)14-19-11-6-3-8-7-9(18)4-5-10(8)12(11)23-14/h3-7,13H,18H2,1-2H3,(H,21,22)
InChIKeyFWRZLSGXVGEFQS-UHFFFAOYSA-N
XLogP3.76
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
CID 58108277
methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate
CID 177484309
2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
CID 131726771
2,6-diaminonaphthalene-1-carboxylic acid
CID 45089629
S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate
CID 10006544
(4S)-2-[(2-hydroxyphenyl)methyl]-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
CID 58433747
2-(4-aminophenyl)-6-hydroxybenzo[g][1,3]benzothiazole-8-sulfonic acid
CID 57351647
ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate
CID 102526742
(6-amino-2-tert-butylnaphthalen-1-yl)carbamic acid
CID 68764407
2-phenyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzothiazole
CID 138633562
5,6-diaminonaphthalene-2-carboxylic acid
CID 23293419
methanol;2-methylpropane;quinoline-2,6-diamine
CID 143375895

Frequently Asked Questions

What is the IUPAC name of 2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid (CID 134563722) is 2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid is CC1(C)SC(c2nc3ccc4cc(N)ccc4c3s2)=NC1C(=O)O.
What is the InChIKey of 2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The InChIKey is FWRZLSGXVGEFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-17(2)13(16(21)22)20-15(24-17)14-19-11-6-3-8-7-9(18)4-5-10(8)12(11)23-14/h3-7,13H,18H2,1-2H3,(H,21,22).
What are the key properties of 2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid has a molecular weight of 357.46 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-aminobenzo[g][1,3]benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 134563722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).