(5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H21NO3S — CID 46233570

IUPAC(5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1CCC(COc2ccc(/C=C3\SC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C18H21NO3S/c1-12-2-4-14(5-3-12)11-22-15-8-6-13(7-9-15)10-16-17(20)19-18(21)23-16/h6-10,12,14H,2-5,11H2,1H3,(H,19,20,21)/b16-10-
InChIKeyLSMFQERSGNTVHF-YBEGLDIGSA-N
MW331.44 g/mol
LogP4.22
Rot. Bonds4

About (5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46233570) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID46233570
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1CCC(COc2ccc(/C=C3\SC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C18H21NO3S/c1-12-2-4-14(5-3-12)11-22-15-8-6-13(7-9-15)10-16-17(20)19-18(21)23-16/h6-10,12,14H,2-5,11H2,1H3,(H,19,20,21)/b16-10-
InChIKeyLSMFQERSGNTVHF-YBEGLDIGSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 46233570) is (5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC1CCC(COc2ccc(/C=C3\SC(=O)NC3=O)cc2)CC1.
What is the InChIKey of (5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LSMFQERSGNTVHF-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-2-4-14(5-3-12)11-22-15-8-6-13(7-9-15)10-16-17(20)19-18(21)23-16/h6-10,12,14H,2-5,11H2,1H3,(H,19,20,21)/b16-10-.
What are the key properties of (5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 331.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46233570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).