[3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone

C16H22N2O3S3 — CID 49245479

IUPAC[3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CSCC2C(=O)N2CCSCC2)cc1C
InChIInChI=1S/C16H22N2O3S3/c1-12-3-4-14(9-13(12)2)24(20,21)18-11-23-10-15(18)16(19)17-5-7-22-8-6-17/h3-4,9,15H,5-8,10-11H2,1-2H3
InChIKeyNGPNVBLFGPQFRM-UHFFFAOYSA-N
MW386.56 g/mol
LogP1.94
Rot. Bonds3

About [3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone

[3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 49245479) has the molecular formula C16H22N2O3S3 and a molecular weight of 386.56 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID49245479
Molecular FormulaC16H22N2O3S3
Molecular Weight386.56 g/mol
Exact Mass386.08
IUPAC Name[3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CSCC2C(=O)N2CCSCC2)cc1C
InChIInChI=1S/C16H22N2O3S3/c1-12-3-4-14(9-13(12)2)24(20,21)18-11-23-10-15(18)16(19)17-5-7-22-8-6-17/h3-4,9,15H,5-8,10-11H2,1-2H3
InChIKeyNGPNVBLFGPQFRM-UHFFFAOYSA-N
XLogP1.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4S)-3-(3-fluorophenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone
CID 52508717
thiomorpholin-4-yl-[(4S)-3-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3-thiazolidin-4-yl]methanone
CID 52802690
[(4R)-3-(3-fluorophenyl)sulfonyl-1,3-thiazolidin-4-yl]-morpholin-4-ylmethanone
CID 34262312
4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979746
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
3-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361514
3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43172981
(4R)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61141879
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361529
3-(5-chloro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361506
3-[4-(thiomorpholine-4-carbonyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 120549774

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone (CID 49245479) is [3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone is Cc1ccc(S(=O)(=O)N2CSCC2C(=O)N2CCSCC2)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is NGPNVBLFGPQFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S3/c1-12-3-4-14(9-13(12)2)24(20,21)18-11-23-10-15(18)16(19)17-5-7-22-8-6-17/h3-4,9,15H,5-8,10-11H2,1-2H3.
What are the key properties of [3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone?
[3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 386.56 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)sulfonyl-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 49245479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).