[(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone

C20H22N2O3S2 — CID 8895471

IUPAC[(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
SMILESCc1cccc(/N=C2\S[C@H](C)CN2C(=O)c2cccc(CS(C)(=O)=O)c2)c1
InChIInChI=1S/C20H22N2O3S2/c1-14-6-4-9-18(10-14)21-20-22(12-15(2)26-20)19(23)17-8-5-7-16(11-17)13-27(3,24)25/h4-11,15H,12-13H2,1-3H3/b21-20-/t15-/m1/s1
InChIKeySKAGANWJNFOKFW-MSVBSMQLSA-N
MW402.54 g/mol
LogP3.80
Rot. Bonds4

About [(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone

[(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone (PubChem CID 8895471) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is [(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
PubChem CID8895471
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name[(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
SMILESCc1cccc(/N=C2\S[C@H](C)CN2C(=O)c2cccc(CS(C)(=O)=O)c2)c1
InChIInChI=1S/C20H22N2O3S2/c1-14-6-4-9-18(10-14)21-20-22(12-15(2)26-20)19(23)17-8-5-7-16(11-17)13-27(3,24)25/h4-11,15H,12-13H2,1-3H3/b21-20-/t15-/m1/s1
InChIKeySKAGANWJNFOKFW-MSVBSMQLSA-N
XLogP3.80
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyphenyl)-[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839914
(4-methoxyphenyl)-[(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839909
[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 8839906
(4-methoxy-3-nitrophenyl)-[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839927
[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
CID 18291037
3-[[(5R)-3-benzoyl-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 7742194
10-[2-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]acridin-9-one
CID 16605584
N,N-dimethyl-3-[[5-methyl-3-(2-phenylacetyl)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 3478045
3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 3293753
1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 18278046
[2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 75870311
[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 119488374

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone (CID 8895471) is [(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone is Cc1cccc(/N=C2\S[C@H](C)CN2C(=O)c2cccc(CS(C)(=O)=O)c2)c1.
What is the InChIKey of [(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone?
The InChIKey is SKAGANWJNFOKFW-MSVBSMQLSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-14-6-4-9-18(10-14)21-20-22(12-15(2)26-20)19(23)17-8-5-7-16(11-17)13-27(3,24)25/h4-11,15H,12-13H2,1-3H3/b21-20-/t15-/m1/s1.
What are the key properties of [(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone?
[(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone has a molecular weight of 402.54 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 8895471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).