2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one

C19H22N2O2S2 — CID 167437501

IUPAC2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one
SMILESCC[S@](=O)c1cc(-c2scnc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C19H22N2O2S2/c1-4-25(23)16-8-14(18-11(2)20-10-24-18)7-15-9-21(19(22)17(15)16)12(3)13-5-6-13/h7-8,10,12-13H,4-6,9H2,1-3H3/t12-,25-/m0/s1
InChIKeyQYYZMKLKAZWEFE-VDBVYFBLSA-N
MW374.53 g/mol
LogP4.00
Rot. Bonds5

About 2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one (PubChem CID 167437501) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one
PubChem CID167437501
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Name2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one
SMILESCC[S@](=O)c1cc(-c2scnc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C19H22N2O2S2/c1-4-25(23)16-8-14(18-11(2)20-10-24-18)7-15-9-21(19(22)17(15)16)12(3)13-5-6-13/h7-8,10,12-13H,4-6,9H2,1-3H3/t12-,25-/m0/s1
InChIKeyQYYZMKLKAZWEFE-VDBVYFBLSA-N
XLogP4.00
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 164810418
N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155194220
N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155194287
5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
CID 134367447
N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 155194007
N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propan-2-ylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 154982973
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155194042
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 164810415
5-amino-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one
CID 146164119
N-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155124981
4,6-dichloro-2-[(1R)-1-cyclopropylethyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 155194038
N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155124967

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one (CID 167437501) is 2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one is CC[S@](=O)c1cc(-c2scnc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one?
The InChIKey is QYYZMKLKAZWEFE-VDBVYFBLSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-4-25(23)16-8-14(18-11(2)20-10-24-18)7-15-9-21(19(22)17(15)16)12(3)13-5-6-13/h7-8,10,12-13H,4-6,9H2,1-3H3/t12-,25-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one has a molecular weight of 374.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-7-[(S)-ethylsulfinyl]-5-(4-methyl-1,3-thiazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 167437501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).