2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C23H24N2O3S — CID 175001047

IUPAC2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCCCc1ccc2sc(CNC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2c1
InChIInChI=1S/C23H24N2O3S/c1-2-5-15-8-9-19-18(10-15)25-20(29-19)14-24-22(28)23(13-21(26)27)11-16-6-3-4-7-17(16)12-23/h3-4,6-10H,2,5,11-14H2,1H3,(H,24,28)(H,26,27)
InChIKeyOJGDDGKFBKBXIU-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.12
Rot. Bonds7

About 2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 175001047) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
PubChem CID175001047
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCCCc1ccc2sc(CNC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2c1
InChIInChI=1S/C23H24N2O3S/c1-2-5-15-8-9-19-18(10-15)25-20(29-19)14-24-22(28)23(13-21(26)27)11-16-6-3-4-7-17(16)12-23/h3-4,6-10H,2,5,11-14H2,1H3,(H,24,28)(H,26,27)
InChIKeyOJGDDGKFBKBXIU-UHFFFAOYSA-N
XLogP4.12
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338891
2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433159
2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146469516
2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate
CID 166768092
2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 166768120
3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid
CID 135338973
2-[2-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 165046202
2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 156777420
2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146469352
2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338773
2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 148993435

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 175001047) is 2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is CCCc1ccc2sc(CNC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2c1.
What is the InChIKey of 2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The InChIKey is OJGDDGKFBKBXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-2-5-15-8-9-19-18(10-15)25-20(29-19)14-24-22(28)23(13-21(26)27)11-16-6-3-4-7-17(16)12-23/h3-4,6-10H,2,5,11-14H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 408.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 175001047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).