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

C21H20N2O3S — CID 135336824

IUPAC2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESO=C(O)CC1(C(=O)NCCc2nc3ccccc3s2)Cc2ccccc2C1
InChIInChI=1S/C21H20N2O3S/c24-19(25)13-21(11-14-5-1-2-6-15(14)12-21)20(26)22-10-9-18-23-16-7-3-4-8-17(16)27-18/h1-8H,9-13H2,(H,22,26)(H,24,25)
InChIKeyPABHOWVFHQUZFO-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.21
Rot. Bonds6

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

2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 135336824) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
PubChem CID135336824
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESO=C(O)CC1(C(=O)NCCc2nc3ccccc3s2)Cc2ccccc2C1
InChIInChI=1S/C21H20N2O3S/c24-19(25)13-21(11-14-5-1-2-6-15(14)12-21)20(26)22-10-9-18-23-16-7-3-4-8-17(16)27-18/h1-8H,9-13H2,(H,22,26)(H,24,25)
InChIKeyPABHOWVFHQUZFO-UHFFFAOYSA-N
XLogP3.21
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 135336824) is 2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is O=C(O)CC1(C(=O)NCCc2nc3ccccc3s2)Cc2ccccc2C1.
What is the InChIKey of 2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The InChIKey is PABHOWVFHQUZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-19(25)13-21(11-14-5-1-2-6-15(14)12-21)20(26)22-10-9-18-23-16-7-3-4-8-17(16)27-18/h1-8H,9-13H2,(H,22,26)(H,24,25).
What are the key properties of 2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 380.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 135336824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).