(9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid

C18H15NO3S — CID 100948727

IUPAC(9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
SMILESCc1cccc([C@]23SCC(C(=O)O)N2C(=O)c2ccccc23)c1
InChIInChI=1S/C18H15NO3S/c1-11-5-4-6-12(9-11)18-14-8-3-2-7-13(14)16(20)19(18)15(10-23-18)17(21)22/h2-9,15H,10H2,1H3,(H,21,22)/t15?,18-/m1/s1
InChIKeyZTXHDZYZBZXZKY-KPMSDPLLSA-N
MW325.39 g/mol
LogP2.85
Rot. Bonds2

About (9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid

(9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid (PubChem CID 100948727) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is (9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid.

Molecular Properties

Compound Name(9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
PubChem CID100948727
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name(9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
SMILESCc1cccc([C@]23SCC(C(=O)O)N2C(=O)c2ccccc23)c1
InChIInChI=1S/C18H15NO3S/c1-11-5-4-6-12(9-11)18-14-8-3-2-7-13(14)16(20)19(18)15(10-23-18)17(21)22/h2-9,15H,10H2,1H3,(H,21,22)/t15?,18-/m1/s1
InChIKeyZTXHDZYZBZXZKY-KPMSDPLLSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-3-yl) propyl carbonate
CID 23178245
(3R,7aR)-7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 2079410
ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7084654
(3R,7aS)-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 2088761
2-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 62389548
methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate
CID 102462719
(3R,7aR)-N-(3,5-dimethylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097133
9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one
CID 23178237
2-(3-methylphenoxy)ethyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978895
9b-[3-(dimethylamino)phenyl]-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one
CID 23178303
(1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid
CID 102447698
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840

Frequently Asked Questions

What is the IUPAC name of (9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
The IUPAC name of (9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid (CID 100948727) is (9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid.
What is the SMILES notation for (9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
The canonical SMILES for (9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid is Cc1cccc([C@]23SCC(C(=O)O)N2C(=O)c2ccccc23)c1.
What is the InChIKey of (9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
The InChIKey is ZTXHDZYZBZXZKY-KPMSDPLLSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-11-5-4-6-12(9-11)18-14-8-3-2-7-13(14)16(20)19(18)15(10-23-18)17(21)22/h2-9,15H,10H2,1H3,(H,21,22)/t15?,18-/m1/s1.
What are the key properties of (9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
(9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid is sourced from PubChem (CID 100948727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).