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

C23H23N3O3S — CID 135338891

IUPAC2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESNCC=Cc1ccc2sc(CNC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2c1
InChIInChI=1S/C23H23N3O3S/c24-9-3-4-15-7-8-19-18(10-15)26-20(30-19)14-25-22(29)23(13-21(27)28)11-16-5-1-2-6-17(16)12-23/h1-8,10H,9,11-14,24H2,(H,25,29)(H,27,28)
InChIKeyVHPVDYLMLYTDOE-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.14
Rot. Bonds7

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

2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 135338891) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
PubChem CID135338891
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESNCC=Cc1ccc2sc(CNC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2c1
InChIInChI=1S/C23H23N3O3S/c24-9-3-4-15-7-8-19-18(10-15)26-20(30-19)14-25-22(29)23(13-21(27)28)11-16-5-1-2-6-17(16)12-23/h1-8,10H,9,11-14,24H2,(H,25,29)(H,27,28)
InChIKeyVHPVDYLMLYTDOE-UHFFFAOYSA-N
XLogP3.14
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175001047
2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433161
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
2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433159
2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate
CID 166768092
2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146469516
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 156777420
1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid
CID 156863377
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 135338891) is 2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is NCC=Cc1ccc2sc(CNC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2c1.
What is the InChIKey of 2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The InChIKey is VHPVDYLMLYTDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c24-9-3-4-15-7-8-19-18(10-15)26-20(30-19)14-25-22(29)23(13-21(27)28)11-16-5-1-2-6-17(16)12-23/h1-8,10H,9,11-14,24H2,(H,25,29)(H,27,28).
What are the key properties of 2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 421.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 135338891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).