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

C23H24N4O3S — CID 142433159

IUPAC2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESNC1CN(c2ccc3nc(CNC(=O)C4(CC(=O)O)Cc5ccccc5C4)sc3c2)C1
InChIInChI=1S/C23H24N4O3S/c24-16-12-27(13-16)17-5-6-18-19(7-17)31-20(26-18)11-25-22(30)23(10-21(28)29)8-14-3-1-2-4-15(14)9-23/h1-7,16H,8-13,24H2,(H,25,30)(H,28,29)
InChIKeyVRJXYEBFKHNMET-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.32
Rot. Bonds6

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

2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 142433159) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
PubChem CID142433159
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESNC1CN(c2ccc3nc(CNC(=O)C4(CC(=O)O)Cc5ccccc5C4)sc3c2)C1
InChIInChI=1S/C23H24N4O3S/c24-16-12-27(13-16)17-5-6-18-19(7-17)31-20(26-18)11-25-22(30)23(10-21(28)29)8-14-3-1-2-4-15(14)9-23/h1-7,16H,8-13,24H2,(H,25,30)(H,28,29)
InChIKeyVRJXYEBFKHNMET-UHFFFAOYSA-N
XLogP2.32
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338891
2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433161
2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135337096
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-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 156777420
2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338773
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
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
1-(1,3-benzothiazol-2-yl)-N-methylmethanamine;2-(2-formyl-1,3-dihydroinden-2-yl)acetic acid
CID 156863377
2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54867516

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 142433159) is 2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is NC1CN(c2ccc3nc(CNC(=O)C4(CC(=O)O)Cc5ccccc5C4)sc3c2)C1.
What is the InChIKey of 2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The InChIKey is VRJXYEBFKHNMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c24-16-12-27(13-16)17-5-6-18-19(7-17)31-20(26-18)11-25-22(30)23(10-21(28)29)8-14-3-1-2-4-15(14)9-23/h1-7,16H,8-13,24H2,(H,25,30)(H,28,29).
What are the key properties of 2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 436.54 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 142433159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).