3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one

C26H22N2O5S2 — CID 2122426

IUPAC3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one
SMILESCC[C@H]1CS/C(=N\c2ccc(OC)cc2)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C26H22N2O5S2/c1-3-18-15-34-26(27-17-9-11-19(33-2)12-10-17)28(18)25(30)16-8-13-21-23(14-16)35(31,32)22-7-5-4-6-20(22)24(21)29/h4-14,18H,3,15H2,1-2H3/b27-26-/t18-/m0/s1
InChIKeyJQBSRGTYVWOCQB-GNYBCZIXSA-N
MW506.61 g/mol
LogP4.73
Rot. Bonds4

About 3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one

3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one (PubChem CID 2122426) has the molecular formula C26H22N2O5S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one
PubChem CID2122426
Molecular FormulaC26H22N2O5S2
Molecular Weight506.61 g/mol
Exact Mass506.10
IUPAC Name3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one
SMILESCC[C@H]1CS/C(=N\c2ccc(OC)cc2)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C26H22N2O5S2/c1-3-18-15-34-26(27-17-9-11-19(33-2)12-10-17)28(18)25(30)16-8-13-21-23(14-16)35(31,32)22-7-5-4-6-20(22)24(21)29/h4-14,18H,3,15H2,1-2H3/b27-26-/t18-/m0/s1
InChIKeyJQBSRGTYVWOCQB-GNYBCZIXSA-N
XLogP4.73
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(3-methoxyphenyl)methanone
CID 8781007
[4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-[4-(methoxymethyl)phenyl]methanone
CID 18284741
[(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 8781080
1-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-3-phenylpropan-1-one
CID 7916332
[4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 18224881
[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-phenylmethanone
CID 7915910
[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 2561505
3-(4-methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
CID 7689733
3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 51149503
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride
CID 119561026

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one (CID 2122426) is 3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one is CC[C@H]1CS/C(=N\c2ccc(OC)cc2)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one?
The InChIKey is JQBSRGTYVWOCQB-GNYBCZIXSA-N. The full InChI is InChI=1S/C26H22N2O5S2/c1-3-18-15-34-26(27-17-9-11-19(33-2)12-10-17)28(18)25(30)16-8-13-21-23(14-16)35(31,32)22-7-5-4-6-20(22)24(21)29/h4-14,18H,3,15H2,1-2H3/b27-26-/t18-/m0/s1.
What are the key properties of 3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one?
3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one has a molecular weight of 506.61 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 2122426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).