(4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

C17H19NO2S2 — CID 6116202

IUPAC(4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C\c2ccc(OC3CCCC3)cc2)C(=O)S1
InChIInChI=1S/C17H19NO2S2/c1-2-21-17-18-15(16(19)22-17)11-12-7-9-14(10-8-12)20-13-5-3-4-6-13/h7-11,13H,2-6H2,1H3/b15-11-
InChIKeyPVTIBRUTAWQCTL-PTNGSMBKSA-N
MW333.48 g/mol
LogP4.73
Rot. Bonds4

About (4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (PubChem CID 6116202) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
PubChem CID6116202
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC Name(4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C\c2ccc(OC3CCCC3)cc2)C(=O)S1
InChIInChI=1S/C17H19NO2S2/c1-2-21-17-18-15(16(19)22-17)11-12-7-9-14(10-8-12)20-13-5-3-4-6-13/h7-11,13H,2-6H2,1H3/b15-11-
InChIKeyPVTIBRUTAWQCTL-PTNGSMBKSA-N
XLogP4.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (CID 6116202) is (4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is CCSC1=N/C(=C\c2ccc(OC3CCCC3)cc2)C(=O)S1.
What is the InChIKey of (4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The InChIKey is PVTIBRUTAWQCTL-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H19NO2S2/c1-2-21-17-18-15(16(19)22-17)11-12-7-9-14(10-8-12)20-13-5-3-4-6-13/h7-11,13H,2-6H2,1H3/b15-11-.
What are the key properties of (4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one has a molecular weight of 333.48 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 6116202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).