(5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C27H30N4OS — CID 170014292

IUPAC(5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)(C)c1cc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)cc(C(C)(C)C)c1N
InChIInChI=1S/C27H30N4OS/c1-26(2,3)19-14-18(15-20(23(19)28)27(4,5)6)16-21-24(32)31-25(33-21)29-22(30-31)13-12-17-10-8-7-9-11-17/h7-16H,28H2,1-6H3/b13-12+,21-16-
InChIKeyVAUVADQKJTWJDD-ZUZQRIQNSA-N
MW458.63 g/mol
LogP5.05
Rot. Bonds3

About (5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 170014292) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is (5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID170014292
Molecular FormulaC27H30N4OS
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC Name(5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC(C)(C)c1cc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)cc(C(C)(C)C)c1N
InChIInChI=1S/C27H30N4OS/c1-26(2,3)19-14-18(15-20(23(19)28)27(4,5)6)16-21-24(32)31-25(33-21)29-22(30-31)13-12-17-10-8-7-9-11-17/h7-16H,28H2,1-6H3/b13-12+,21-16-
InChIKeyVAUVADQKJTWJDD-ZUZQRIQNSA-N
XLogP5.05
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 170014292) is (5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)(C)c1cc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)cc(C(C)(C)C)c1N.
What is the InChIKey of (5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is VAUVADQKJTWJDD-ZUZQRIQNSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-26(2,3)19-14-18(15-20(23(19)28)27(4,5)6)16-21-24(32)31-25(33-21)29-22(30-31)13-12-17-10-8-7-9-11-17/h7-16H,28H2,1-6H3/b13-12+,21-16-.
What are the key properties of (5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 458.63 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-amino-3,5-ditert-butylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 170014292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).