2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C15H13N3O4S2 — CID 167853907

IUPAC2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2cnc3sccn23)Cc2ccccc21
InChIInChI=1S/C15H13N3O4S2/c19-14(20)12-9-17(8-10-3-1-2-4-11(10)12)24(21,22)13-7-16-15-18(13)5-6-23-15/h1-7,12H,8-9H2,(H,19,20)
InChIKeyWFDSJCFMMHAOIJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.77
Rot. Bonds3

About 2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 167853907) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID167853907
Molecular FormulaC15H13N3O4S2
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC Name2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2cnc3sccn23)Cc2ccccc21
InChIInChI=1S/C15H13N3O4S2/c19-14(20)12-9-17(8-10-3-1-2-4-11(10)12)24(21,22)13-7-16-15-18(13)5-6-23-15/h1-7,12H,8-9H2,(H,19,20)
InChIKeyWFDSJCFMMHAOIJ-UHFFFAOYSA-N
XLogP1.77
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid with MolForge

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Related Compounds

2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 114806398
2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260469
2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262854
2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260527
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260571
2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 106727569
2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261095
2-(cyclopentylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262768
2-[4-(methylsulfamoyl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534079
2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262900
2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261093

Frequently Asked Questions

What is the IUPAC name of 2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 167853907) is 2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is O=C(O)C1CN(S(=O)(=O)c2cnc3sccn23)Cc2ccccc21.
What is the InChIKey of 2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is WFDSJCFMMHAOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c19-14(20)12-9-17(8-10-3-1-2-4-11(10)12)24(21,22)13-7-16-15-18(13)5-6-23-15/h1-7,12H,8-9H2,(H,19,20).
What are the key properties of 2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 167853907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).