3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid

C14H13N3O3S — CID 61205607

IUPAC3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)Nc1cccc2cnccc12
InChIInChI=1S/C14H13N3O3S/c18-13(19)12-7-21-8-17(12)14(20)16-11-3-1-2-9-6-15-5-4-10(9)11/h1-6,12H,7-8H2,(H,16,20)(H,18,19)
InChIKeyTXHVLAIPWOTVRK-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.23
Rot. Bonds2

About 3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid

3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 61205607) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID61205607
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)Nc1cccc2cnccc12
InChIInChI=1S/C14H13N3O3S/c18-13(19)12-7-21-8-17(12)14(20)16-11-3-1-2-9-6-15-5-4-10(9)11/h1-6,12H,7-8H2,(H,16,20)(H,18,19)
InChIKeyTXHVLAIPWOTVRK-UHFFFAOYSA-N
XLogP2.23
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (CID 61205607) is 3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)Nc1cccc2cnccc12.
What is the InChIKey of 3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is TXHVLAIPWOTVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-13(19)12-7-21-8-17(12)14(20)16-11-3-1-2-9-6-15-5-4-10(9)11/h1-6,12H,7-8H2,(H,16,20)(H,18,19).
What are the key properties of 3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 61205607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).