2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid

C26H29N3O4S — CID 165046202

IUPAC2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCN(C)CCNC(=O)c1ccc2sc(CCC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2c1
InChIInChI=1S/C26H29N3O4S/c1-29(2)12-11-27-25(33)17-7-8-21-20(13-17)28-23(34-21)10-9-22(30)26(16-24(31)32)14-18-5-3-4-6-19(18)15-26/h3-8,13H,9-12,14-16H2,1-2H3,(H,27,33)(H,31,32)
InChIKeyOXZDEDWGFXYHBZ-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.35
Rot. Bonds10

About 2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 165046202) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid
PubChem CID165046202
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCN(C)CCNC(=O)c1ccc2sc(CCC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2c1
InChIInChI=1S/C26H29N3O4S/c1-29(2)12-11-27-25(33)17-7-8-21-20(13-17)28-23(34-21)10-9-22(30)26(16-24(31)32)14-18-5-3-4-6-19(18)15-26/h3-8,13H,9-12,14-16H2,1-2H3,(H,27,33)(H,31,32)
InChIKeyOXZDEDWGFXYHBZ-UHFFFAOYSA-N
XLogP3.35
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433161
2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175001047
2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 164964119
tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate
CID 165034239
2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338803
2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338891
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 138998517
N-[2-(dimethylamino)ethyl]-4-(2,6-diphenyl-4-pyridinyl)benzamide;dihydrochloride
CID 67598283
tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate
CID 163934742
2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175160030
N-(2-hydroxyethyl)-2-methyl-1,3-benzothiazole-5-carboxamide
CID 27089017
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 165046202) is 2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid is CN(C)CCNC(=O)c1ccc2sc(CCC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2c1.
What is the InChIKey of 2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid?
The InChIKey is OXZDEDWGFXYHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-29(2)12-11-27-25(33)17-7-8-21-20(13-17)28-23(34-21)10-9-22(30)26(16-24(31)32)14-18-5-3-4-6-19(18)15-26/h3-8,13H,9-12,14-16H2,1-2H3,(H,27,33)(H,31,32).
What are the key properties of 2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid?
2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 479.60 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 165046202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).