(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C25H22ClNO4S — CID 126238160

IUPAC(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O
InChIInChI=1S/C25H22ClNO4S/c1-3-11-27-24(28)22(32-25(27)29)14-16-12-20(26)23(21(13-16)30-2)31-15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,12-14H,3,11,15H2,1-2H3/b22-14+
InChIKeyMDHAYWRTYKOMQT-HYARGMPZSA-N
MW467.97 g/mol
LogP6.53
Rot. Bonds7

About (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126238160) has the molecular formula C25H22ClNO4S and a molecular weight of 467.97 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID126238160
Molecular FormulaC25H22ClNO4S
Molecular Weight467.97 g/mol
Exact Mass467.10
IUPAC Name(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O
InChIInChI=1S/C25H22ClNO4S/c1-3-11-27-24(28)22(32-25(27)29)14-16-12-20(26)23(21(13-16)30-2)31-15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,12-14H,3,11,15H2,1-2H3/b22-14+
InChIKeyMDHAYWRTYKOMQT-HYARGMPZSA-N
XLogP6.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2286934
(5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126248329
(5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126075585
(5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135488
(5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376754
3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 21377269
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126136521
(5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126056353
4-[[2-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126253107
(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668211
(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126057265
methyl 2-[(5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1303609

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126238160) is (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O.
What is the InChIKey of (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is MDHAYWRTYKOMQT-HYARGMPZSA-N. The full InChI is InChI=1S/C25H22ClNO4S/c1-3-11-27-24(28)22(32-25(27)29)14-16-12-20(26)23(21(13-16)30-2)31-15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,12-14H,3,11,15H2,1-2H3/b22-14+.
What are the key properties of (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 467.97 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126238160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).