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

C19H22ClNO3S — CID 173036211

IUPAC5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(Oc1cccc(C=C2SC(=O)NC2=O)c1Cl)C1CCCCC1
InChIInChI=1S/C19H22ClNO3S/c1-2-14(12-7-4-3-5-8-12)24-15-10-6-9-13(17(15)20)11-16-18(22)21-19(23)25-16/h6,9-12,14H,2-5,7-8H2,1H3,(H,21,22,23)
InChIKeyUSMDCPPOTGYPAI-UHFFFAOYSA-N
MW379.91 g/mol
LogP5.40
Rot. Bonds5

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

5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 173036211) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is 5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID173036211
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(Oc1cccc(C=C2SC(=O)NC2=O)c1Cl)C1CCCCC1
InChIInChI=1S/C19H22ClNO3S/c1-2-14(12-7-4-3-5-8-12)24-15-10-6-9-13(17(15)20)11-16-18(22)21-19(23)25-16/h6,9-12,14H,2-5,7-8H2,1H3,(H,21,22,23)
InChIKeyUSMDCPPOTGYPAI-UHFFFAOYSA-N
XLogP5.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.40
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-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173036243
5-[[2-chloro-3-(2-propan-2-yloxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75216667
(5E)-5-[[2-chloro-3-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224542
5-[[2-chloro-3-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76804663
2-chloro-3-(1-cyclohexylbutoxy)benzaldehyde
CID 87224674
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232
5-[(3-propan-2-yloxy-2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90837457
[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate
CID 130222755
(5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 44665705
[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid
CID 159825106
(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137130310
(5E)-5-[[2-[2-(diethylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87385706

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 173036211) is 5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCC(Oc1cccc(C=C2SC(=O)NC2=O)c1Cl)C1CCCCC1.
What is the InChIKey of 5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is USMDCPPOTGYPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-2-14(12-7-4-3-5-8-12)24-15-10-6-9-13(17(15)20)11-16-18(22)21-19(23)25-16/h6,9-12,14H,2-5,7-8H2,1H3,(H,21,22,23).
What are the key properties of 5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 379.91 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 173036211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).