5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H16N2O5S — CID 123865531

IUPAC5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(C(COc2ccc(C=C3SC(=O)NC3=O)cc2)N=O)c1
InChIInChI=1S/C19H16N2O5S/c1-25-15-4-2-3-13(10-15)16(21-24)11-26-14-7-5-12(6-8-14)9-17-18(22)20-19(23)27-17/h2-10,16H,11H2,1H3,(H,20,22,23)
InChIKeyLUNSTDUUSJZTIN-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.91
Rot. Bonds7

About 5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123865531) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123865531
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(C(COc2ccc(C=C3SC(=O)NC3=O)cc2)N=O)c1
InChIInChI=1S/C19H16N2O5S/c1-25-15-4-2-3-13(10-15)16(21-24)11-26-14-7-5-12(6-8-14)9-17-18(22)20-19(23)27-17/h2-10,16H,11H2,1H3,(H,20,22,23)
InChIKeyLUNSTDUUSJZTIN-UHFFFAOYSA-N
XLogP3.91
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87178431
(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 66571880
(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344651
5-[[4-[2-(5-methoxy-1H-indol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85074620
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75003786
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43829040
(5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 134141271
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411380
2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941445

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123865531) is 5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(C(COc2ccc(C=C3SC(=O)NC3=O)cc2)N=O)c1.
What is the InChIKey of 5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LUNSTDUUSJZTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-25-15-4-2-3-13(10-15)16(21-24)11-26-14-7-5-12(6-8-14)9-17-18(22)20-19(23)27-17/h2-10,16H,11H2,1H3,(H,20,22,23).
What are the key properties of 5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 384.41 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123865531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).