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

C20H18N2O3S — CID 135338802

IUPAC2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid
SMILESO=C(O)CC1(C(=O)NCc2nc3ccccc3s2)Cc2ccccc2C1
InChIInChI=1S/C20H18N2O3S/c23-18(24)11-20(9-13-5-1-2-6-14(13)10-20)19(25)21-12-17-22-15-7-3-4-8-16(15)26-17/h1-8H,9-12H2,(H,21,25)(H,23,24)
InChIKeyOYMIHDNBNWVHIU-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.17
Rot. Bonds5

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

2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 135338802) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid
PubChem CID135338802
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid
SMILESO=C(O)CC1(C(=O)NCc2nc3ccccc3s2)Cc2ccccc2C1
InChIInChI=1S/C20H18N2O3S/c23-18(24)11-20(9-13-5-1-2-6-14(13)10-20)19(25)21-12-17-22-15-7-3-4-8-16(15)26-17/h1-8H,9-12H2,(H,21,25)(H,23,24)
InChIKeyOYMIHDNBNWVHIU-UHFFFAOYSA-N
XLogP3.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid (CID 135338802) is 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid is O=C(O)CC1(C(=O)NCc2nc3ccccc3s2)Cc2ccccc2C1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid?
The InChIKey is OYMIHDNBNWVHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-18(24)11-20(9-13-5-1-2-6-14(13)10-20)19(25)21-12-17-22-15-7-3-4-8-16(15)26-17/h1-8H,9-12H2,(H,21,25)(H,23,24).
What are the key properties of 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid?
2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 366.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 135338802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).