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

C17H18ClNO3S — CID 46836202

IUPAC(5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCC3CCCCC3)c(Cl)c2)S1
InChIInChI=1S/C17H18ClNO3S/c18-13-8-12(9-15-16(20)19-17(21)23-15)6-7-14(13)22-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,19,20,21)/b15-9-
InChIKeyVMYDJCDMBGJBKY-DHDCSXOGSA-N
MW351.86 g/mol
LogP4.62
Rot. Bonds4

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

(5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46836202) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID46836202
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name(5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCC3CCCCC3)c(Cl)c2)S1
InChIInChI=1S/C17H18ClNO3S/c18-13-8-12(9-15-16(20)19-17(21)23-15)6-7-14(13)22-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,19,20,21)/b15-9-
InChIKeyVMYDJCDMBGJBKY-DHDCSXOGSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.62
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-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 46836202) is (5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCC3CCCCC3)c(Cl)c2)S1.
What is the InChIKey of (5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VMYDJCDMBGJBKY-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c18-13-8-12(9-15-16(20)19-17(21)23-15)6-7-14(13)22-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,19,20,21)/b15-9-.
What are the key properties of (5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 351.86 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-chloro-4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46836202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).