(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

C21H27NO2S2 — CID 26367208

IUPAC(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=N/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)S1
InChIInChI=1S/C21H27NO2S2/c1-8-9-25-19-22-16(18(24)26-19)12-13-10-14(20(2,3)4)17(23)15(11-13)21(5,6)7/h8,10-12,23H,1,9H2,2-7H3/b16-12-
InChIKeyQACJOBBJZVTBNL-VBKFSLOCSA-N
MW389.59 g/mol
LogP5.88
Rot. Bonds3

About (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (PubChem CID 26367208) has the molecular formula C21H27NO2S2 and a molecular weight of 389.59 g/mol. Its IUPAC name is (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
PubChem CID26367208
Molecular FormulaC21H27NO2S2
Molecular Weight389.59 g/mol
Exact Mass389.15
IUPAC Name(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
SMILESC=CCSC1=N/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)S1
InChIInChI=1S/C21H27NO2S2/c1-8-9-25-19-22-16(18(24)26-19)12-13-10-14(20(2,3)4)17(23)15(11-13)21(5,6)7/h8,10-12,23H,1,9H2,2-7H3/b16-12-
InChIKeyQACJOBBJZVTBNL-VBKFSLOCSA-N
XLogP5.88
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one (CID 26367208) is (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is C=CCSC1=N/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)S1.
What is the InChIKey of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
The InChIKey is QACJOBBJZVTBNL-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H27NO2S2/c1-8-9-25-19-22-16(18(24)26-19)12-13-10-14(20(2,3)4)17(23)15(11-13)21(5,6)7/h8,10-12,23H,1,9H2,2-7H3/b16-12-.
What are the key properties of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one has a molecular weight of 389.59 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 26367208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).