2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid

C22H17N3O3S — CID 5274547

IUPAC2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCN1c2ccccc2C2C1C=CC(=O)N2c1ccc(-c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C22H17N3O3S/c1-24-17-5-3-2-4-15(17)20-18(24)10-11-19(26)25(20)14-8-6-13(7-9-14)21-23-16(12-29-21)22(27)28/h2-12,18,20H,1H3,(H,27,28)
InChIKeyIDKHRZMMGKURFL-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.97
Rot. Bonds3

About 2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid

2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 5274547) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID5274547
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCN1c2ccccc2C2C1C=CC(=O)N2c1ccc(-c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C22H17N3O3S/c1-24-17-5-3-2-4-15(17)20-18(24)10-11-19(26)25(20)14-8-6-13(7-9-14)21-23-16(12-29-21)22(27)28/h2-12,18,20H,1H3,(H,27,28)
InChIKeyIDKHRZMMGKURFL-UHFFFAOYSA-N
XLogP3.97
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 5274547) is 2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid is CN1c2ccccc2C2C1C=CC(=O)N2c1ccc(-c2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IDKHRZMMGKURFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-24-17-5-3-2-4-15(17)20-18(24)10-11-19(26)25(20)14-8-6-13(7-9-14)21-23-16(12-29-21)22(27)28/h2-12,18,20H,1H3,(H,27,28).
What are the key properties of 2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 5274547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).