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

C21H17N3O3S — CID 175160030

IUPAC2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCN(C(=O)C1(CC(=O)O)Cc2ccccc2C1)c1nc2cc(C#N)ccc2s1
InChIInChI=1S/C21H17N3O3S/c1-24(20-23-16-8-13(12-22)6-7-17(16)28-20)19(27)21(11-18(25)26)9-14-4-2-3-5-15(14)10-21/h2-8H,9-11H2,1H3,(H,25,26)
InChIKeyOHWJSPQMDVPDQI-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.39
Rot. Bonds4

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

2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 175160030) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
PubChem CID175160030
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCN(C(=O)C1(CC(=O)O)Cc2ccccc2C1)c1nc2cc(C#N)ccc2s1
InChIInChI=1S/C21H17N3O3S/c1-24(20-23-16-8-13(12-22)6-7-17(16)28-20)19(27)21(11-18(25)26)9-14-4-2-3-5-15(14)10-21/h2-8H,9-11H2,1H3,(H,25,26)
InChIKeyOHWJSPQMDVPDQI-UHFFFAOYSA-N
XLogP3.39
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 175160030) is 2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is CN(C(=O)C1(CC(=O)O)Cc2ccccc2C1)c1nc2cc(C#N)ccc2s1.
What is the InChIKey of 2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The InChIKey is OHWJSPQMDVPDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-24(20-23-16-8-13(12-22)6-7-17(16)28-20)19(27)21(11-18(25)26)9-14-4-2-3-5-15(14)10-21/h2-8H,9-11H2,1H3,(H,25,26).
What are the key properties of 2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 391.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 175160030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).