2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid

C16H14N2O2S — CID 4205942

IUPAC2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCN(C)c1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C16H14N2O2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16(19)20)9-14(13)21-15/h3-9H,1-2H3,(H,19,20)
InChIKeyXZFAXTQPYYOHJN-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.73
Rot. Bonds3

About 2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid

2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 4205942) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID4205942
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCN(C)c1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C16H14N2O2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16(19)20)9-14(13)21-15/h3-9H,1-2H3,(H,19,20)
InChIKeyXZFAXTQPYYOHJN-UHFFFAOYSA-N
XLogP3.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

Benzothiazole-6-carboxylic acid
CID 601670
2-Methyl-1,3-benzothiazole-5-carboxylic acid
CID 649953
6-Benzothiazolecarboxylic acid, 2-amino-
CID 66740
2-Phenyl-5-benzothiazoleacetic acid
CID 37534
2-Methyl-1,3-benzothiazole-6-carboxylic acid
CID 246898
N-Methyl-D-Phenylalanyl-N-{(1s)-4-Carbamimidamido-1-[(6-Carboxy-1,3-Benzothiazol-2-Yl)carbonyl]butyl}-L-Prolinamide
CID 11376816
2-Aminobenzothiazole deriv., 2
CID 829035
2-Phenyl-1,3-benzothiazole-6-carboxylic acid
CID 620459
Ptp1B-IN-22
CID 742352
I+--Methyl-2-phenyl-5-benzothiazoleacetic acid
CID 40316
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid (CID 4205942) is 2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid is CN(C)c1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is XZFAXTQPYYOHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16(19)20)9-14(13)21-15/h3-9H,1-2H3,(H,19,20).
What are the key properties of 2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid?
2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 4205942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).