2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid

C17H15ClN2O2S — CID 82030720

IUPAC2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid
SMILESCc1cc(-c2cn3c4c(sc3n2)CCCC4C(=O)O)ccc1Cl
InChIInChI=1S/C17H15ClN2O2S/c1-9-7-10(5-6-12(9)18)13-8-20-15-11(16(21)22)3-2-4-14(15)23-17(20)19-13/h5-8,11H,2-4H2,1H3,(H,21,22)
InChIKeyOLCCKUWFOPKWOR-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.53
Rot. Bonds2

About 2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid

2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid (PubChem CID 82030720) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid
PubChem CID82030720
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid
SMILESCc1cc(-c2cn3c4c(sc3n2)CCCC4C(=O)O)ccc1Cl
InChIInChI=1S/C17H15ClN2O2S/c1-9-7-10(5-6-12(9)18)13-8-20-15-11(16(21)22)3-2-4-14(15)23-17(20)19-13/h5-8,11H,2-4H2,1H3,(H,21,22)
InChIKeyOLCCKUWFOPKWOR-UHFFFAOYSA-N
XLogP4.53
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid with MolForge

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Related Compounds

2-(4-methoxy-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid
CID 82030723
2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid
CID 82030712
10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid
CID 82030708
10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid
CID 82030728
2-[6-(4-chloro-3-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3296332
6-(3,4-dichlorophenyl)-3-propylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035531
2-(3-chlorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
CID 115280232
2-(4-chlorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxylic acid
CID 83966383
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035502
6-(3,4-dimethylphenyl)-3-propylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 39200580
2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 114329436

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid?
The IUPAC name of 2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid (CID 82030720) is 2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid is Cc1cc(-c2cn3c4c(sc3n2)CCCC4C(=O)O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid?
The InChIKey is OLCCKUWFOPKWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-9-7-10(5-6-12(9)18)13-8-20-15-11(16(21)22)3-2-4-14(15)23-17(20)19-13/h5-8,11H,2-4H2,1H3,(H,21,22).
What are the key properties of 2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid?
2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid has a molecular weight of 346.84 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid is sourced from PubChem (CID 82030720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).