2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid

C21H18N2O3S — CID 76581959

IUPAC2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid
SMILESCC1(C(=O)Nc2nccs2)Cc2ccc(C(=O)O)cc2C1c1ccccc1
InChIInChI=1S/C21H18N2O3S/c1-21(19(26)23-20-22-9-10-27-20)12-15-8-7-14(18(24)25)11-16(15)17(21)13-5-3-2-4-6-13/h2-11,17H,12H2,1H3,(H,24,25)(H,22,23,26)
InChIKeyUEGXVHUSTCWCLY-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.17
Rot. Bonds4

About 2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid

2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid (PubChem CID 76581959) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid
PubChem CID76581959
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid
SMILESCC1(C(=O)Nc2nccs2)Cc2ccc(C(=O)O)cc2C1c1ccccc1
InChIInChI=1S/C21H18N2O3S/c1-21(19(26)23-20-22-9-10-27-20)12-15-8-7-14(18(24)25)11-16(15)17(21)13-5-3-2-4-6-13/h2-11,17H,12H2,1H3,(H,24,25)(H,22,23,26)
InChIKeyUEGXVHUSTCWCLY-UHFFFAOYSA-N
XLogP4.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid?
The IUPAC name of 2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid (CID 76581959) is 2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid.
What is the SMILES notation for 2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid?
The canonical SMILES for 2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid is CC1(C(=O)Nc2nccs2)Cc2ccc(C(=O)O)cc2C1c1ccccc1.
What is the InChIKey of 2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid?
The InChIKey is UEGXVHUSTCWCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-21(19(26)23-20-22-9-10-27-20)12-15-8-7-14(18(24)25)11-16(15)17(21)13-5-3-2-4-6-13/h2-11,17H,12H2,1H3,(H,24,25)(H,22,23,26).
What are the key properties of 2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid?
2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid has a molecular weight of 378.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroindene-5-carboxylic acid is sourced from PubChem (CID 76581959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).