(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

C21H29NO2S — CID 18936371

IUPAC(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(/C=C2\SCN(C3CC3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H29NO2S/c1-20(2,3)15-9-13(10-16(18(15)23)21(4,5)6)11-17-19(24)22(12-25-17)14-7-8-14/h9-11,14,23H,7-8,12H2,1-6H3/b17-11-
InChIKeyHVXNMJQIPMLDGM-BOPFTXTBSA-N
MW359.54 g/mol
LogP5.02
Rot. Bonds2

About (5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 18936371) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is (5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID18936371
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Name(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1cc(/C=C2\SCN(C3CC3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H29NO2S/c1-20(2,3)15-9-13(10-16(18(15)23)21(4,5)6)11-17-19(24)22(12-25-17)14-7-8-14/h9-11,14,23H,7-8,12H2,1-6H3/b17-11-
InChIKeyHVXNMJQIPMLDGM-BOPFTXTBSA-N
XLogP5.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 18936371) is (5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is CC(C)(C)c1cc(/C=C2\SCN(C3CC3)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is HVXNMJQIPMLDGM-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-20(2,3)15-9-13(10-16(18(15)23)21(4,5)6)11-17-19(24)22(12-25-17)14-7-8-14/h9-11,14,23H,7-8,12H2,1-6H3/b17-11-.
What are the key properties of (5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 359.54 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18936371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).