2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C24H27N3O3S — CID 135338803

IUPAC2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCN(C)CCc1ccc2nc(N(C)C(=O)C3(CC(=O)O)Cc4ccccc4C3)sc2c1
InChIInChI=1S/C24H27N3O3S/c1-26(2)11-10-16-8-9-19-20(12-16)31-23(25-19)27(3)22(30)24(15-21(28)29)13-17-6-4-5-7-18(17)14-24/h4-9,12H,10-11,13-15H2,1-3H3,(H,28,29)
InChIKeyIZJUSWWLKGUVOZ-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.62
Rot. Bonds7

About 2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 135338803) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
PubChem CID135338803
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCN(C)CCc1ccc2nc(N(C)C(=O)C3(CC(=O)O)Cc4ccccc4C3)sc2c1
InChIInChI=1S/C24H27N3O3S/c1-26(2)11-10-16-8-9-19-20(12-16)31-23(25-19)27(3)22(30)24(15-21(28)29)13-17-6-4-5-7-18(17)14-24/h4-9,12H,10-11,13-15H2,1-3H3,(H,28,29)
InChIKeyIZJUSWWLKGUVOZ-UHFFFAOYSA-N
XLogP3.62
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid with MolForge

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Related Compounds

2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135336782
2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175160030
2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135337096
3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium
CID 146469317
tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 146458289
tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 135338717
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 18563776
2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175001047
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 16808242
2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 165046202
2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433161
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958489

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 135338803) is 2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is CN(C)CCc1ccc2nc(N(C)C(=O)C3(CC(=O)O)Cc4ccccc4C3)sc2c1.
What is the InChIKey of 2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The InChIKey is IZJUSWWLKGUVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-26(2)11-10-16-8-9-19-20(12-16)31-23(25-19)27(3)22(30)24(15-21(28)29)13-17-6-4-5-7-18(17)14-24/h4-9,12H,10-11,13-15H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 437.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 135338803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).