3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one

C22H21N3O5S3 — CID 129302782

IUPAC3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one
SMILESCc1cc(C(=O)N2CCSC2=O)c(OCc2ccccc2)c(=O)n1CC(=O)N1CCSC1=S
InChIInChI=1S/C22H21N3O5S3/c1-14-11-16(19(27)24-8-9-32-21(24)29)18(30-13-15-5-3-2-4-6-15)20(28)25(14)12-17(26)23-7-10-33-22(23)31/h2-6,11H,7-10,12-13H2,1H3
InChIKeyNJGUACYIGOHVDU-UHFFFAOYSA-N
MW503.63 g/mol
LogP2.91
Rot. Bonds6

About 3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one

3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one (PubChem CID 129302782) has the molecular formula C22H21N3O5S3 and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one
PubChem CID129302782
Molecular FormulaC22H21N3O5S3
Molecular Weight503.63 g/mol
Exact Mass503.06
IUPAC Name3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one
SMILESCc1cc(C(=O)N2CCSC2=O)c(OCc2ccccc2)c(=O)n1CC(=O)N1CCSC1=S
InChIInChI=1S/C22H21N3O5S3/c1-14-11-16(19(27)24-8-9-32-21(24)29)18(30-13-15-5-3-2-4-6-15)20(28)25(14)12-17(26)23-7-10-33-22(23)31/h2-6,11H,7-10,12-13H2,1H3
InChIKeyNJGUACYIGOHVDU-UHFFFAOYSA-N
XLogP2.91
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxycarbonyl-6-methyl-2-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid
CID 122441506
2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 13289317
benzyl 2-oxo-1,3-thiazolidine-3-carboxylate
CID 86013885
tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 129302795
N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide
CID 129308774
1-benzyl-6-methyl-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
CID 66941625
2-naphthalen-2-yloxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 11012135
[2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate
CID 176762017
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003542
3-butoxy-1-(2-butoxyethyl)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one
CID 118016886
2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide
CID 129302842
1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 18442518

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one?
The IUPAC name of 3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one (CID 129302782) is 3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one is Cc1cc(C(=O)N2CCSC2=O)c(OCc2ccccc2)c(=O)n1CC(=O)N1CCSC1=S.
What is the InChIKey of 3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one?
The InChIKey is NJGUACYIGOHVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S3/c1-14-11-16(19(27)24-8-9-32-21(24)29)18(30-13-15-5-3-2-4-6-15)20(28)25(14)12-17(26)23-7-10-33-22(23)31/h2-6,11H,7-10,12-13H2,1H3.
What are the key properties of 3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one?
3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one has a molecular weight of 503.63 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2-oxo-1-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-3-phenylmethoxypyridine-4-carbonyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 129302782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).