(5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H18ClNO3S — CID 87224671

IUPAC(5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCC(Oc1ccc(/C=C2/SC(=O)NC2=O)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H18ClNO3S/c1-2-6-17(13-7-4-3-5-8-13)25-15-10-9-14(16(21)12-15)11-18-19(23)22-20(24)26-18/h3-5,7-12,17H,2,6H2,1H3,(H,22,23,24)/b18-11+
InChIKeyYVJWRVDCVLOJSY-WOJGMQOQSA-N
MW387.89 g/mol
LogP5.58
Rot. Bonds6

About (5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87224671) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is (5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87224671
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Name(5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCC(Oc1ccc(/C=C2/SC(=O)NC2=O)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H18ClNO3S/c1-2-6-17(13-7-4-3-5-8-13)25-15-10-9-14(16(21)12-15)11-18-19(23)22-20(24)26-18/h3-5,7-12,17H,2,6H2,1H3,(H,22,23,24)/b18-11+
InChIKeyYVJWRVDCVLOJSY-WOJGMQOQSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.89
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-[(2-chloro-4-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 141153634
[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 157303790
5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75216603
[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate
CID 137405364
[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate
CID 137405385
(5E)-5-[[2-chloro-3-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224542
(5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224599
(5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 44665705
[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate
CID 130223069
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232
(5Z)-5-[(4-decoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 59994086
(5E)-5-[(2-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1490858

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87224671) is (5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCC(Oc1ccc(/C=C2/SC(=O)NC2=O)c(Cl)c1)c1ccccc1.
What is the InChIKey of (5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YVJWRVDCVLOJSY-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c1-2-6-17(13-7-4-3-5-8-13)25-15-10-9-14(16(21)12-15)11-18-19(23)22-20(24)26-18/h3-5,7-12,17H,2,6H2,1H3,(H,22,23,24)/b18-11+.
What are the key properties of (5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 387.89 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87224671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).