methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

C18H15NO3S — CID 5327604

IUPACmethyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
SMILESCOC(=O)[C@H]1CSC2(c3ccccc3)c3ccccc3C(=O)N12
InChIInChI=1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18?/m1/s1
InChIKeyJYIHODAXBBPFQF-NNJIEVJOSA-N
MW325.39 g/mol
LogP2.63
Rot. Bonds2

About methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate (PubChem CID 5327604) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
PubChem CID5327604
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Namemethyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
SMILESCOC(=O)[C@H]1CSC2(c3ccccc3)c3ccccc3C(=O)N12
InChIInChI=1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18?/m1/s1
InChIKeyJYIHODAXBBPFQF-NNJIEVJOSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9b-(3-Methylphenyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 2413
BM 21.1298
CID 65152
BM 51.0836
CID 196920
(R)-(+)9B-(3-Methyl)phenyl-2,3-dihydrothiazolo(2,3-A)isoindol-5(9BH)-one
CID 444703
9b-(4-Methylphenyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 455085
9b-(3,4-Dimethylphenyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 455100
Thiazoloisoindol-5-one deriv. 52
CID 455124
(9bR)-9b-phenyl-2,3-dihydrothiazolo[2,3-a]isoindol-5-one
CID 455184
9b-(3,5-Dimethylphenyl)-2,3-dihydrothiazolo(2,3-a)isoindol-5(9bH)-one
CID 455187
9b-(2,5-Dimethylphenyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 455099
Thiazoloisoindol-5-one deriv. 27
CID 5327601
9b-(2,3-Dimethylphenyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 455098

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The IUPAC name of methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate (CID 5327604) is methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate.
What is the SMILES notation for methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The canonical SMILES for methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is COC(=O)[C@H]1CSC2(c3ccccc3)c3ccccc3C(=O)N12.
What is the InChIKey of methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The InChIKey is JYIHODAXBBPFQF-NNJIEVJOSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18?/m1/s1.
What are the key properties of methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is sourced from PubChem (CID 5327604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).