5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H21N3O4S2 — CID 87240684

IUPAC5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(C=C2SC(=O)NC2=O)cc1)c1cccnc1OC1=CCC(=S)C=C1
InChIInChI=1S/C24H21N3O4S2/c1-27(20-3-2-12-25-23(20)31-18-8-10-19(32)11-9-18)13-14-30-17-6-4-16(5-7-17)15-21-22(28)26-24(29)33-21/h2-10,12,15H,11,13-14H2,1H3,(H,26,28,29)
InChIKeyVTYPGWQUVJIQDN-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.51
Rot. Bonds8

About 5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87240684) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87240684
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(C=C2SC(=O)NC2=O)cc1)c1cccnc1OC1=CCC(=S)C=C1
InChIInChI=1S/C24H21N3O4S2/c1-27(20-3-2-12-25-23(20)31-18-8-10-19(32)11-9-18)13-14-30-17-6-4-16(5-7-17)15-21-22(28)26-24(29)33-21/h2-10,12,15H,11,13-14H2,1H3,(H,26,28,29)
InChIKeyVTYPGWQUVJIQDN-UHFFFAOYSA-N
XLogP4.51
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74068224
(5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10311204
5-[[4-[2-[pyridin-2-yl(trideuteriomethyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57369192
(5Z)-5-[[4-[2-[[4-(4-methoxyphenoxy)-2-pyridinyl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10288785
(5Z)-5-[[4-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10022234
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
5-[[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71433938
1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea
CID 10408500
(5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 20617408
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 54253248
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87240684) is 5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(CCOc1ccc(C=C2SC(=O)NC2=O)cc1)c1cccnc1OC1=CCC(=S)C=C1.
What is the InChIKey of 5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VTYPGWQUVJIQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-27(20-3-2-12-25-23(20)31-18-8-10-19(32)11-9-18)13-14-30-17-6-4-16(5-7-17)15-21-22(28)26-24(29)33-21/h2-10,12,15H,11,13-14H2,1H3,(H,26,28,29).
What are the key properties of 5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 479.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87240684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).