4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H28N4O2S — CID 988963

IUPAC4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2C(C)(C)C)cc1
InChIInChI=1S/C25H28N4O2S/c1-17-22(23(30)29(27(17)5)19-10-8-7-9-11-19)26-24-28(25(2,3)4)21(16-32-24)18-12-14-20(31-6)15-13-18/h7-16H,1-6H3/b26-24-
InChIKeyIYYTWKGSJSXBJZ-LCUIJRPUSA-N
MW448.59 g/mol
LogP5.01
Rot. Bonds4

About 4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 988963) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID988963
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCOc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2C(C)(C)C)cc1
InChIInChI=1S/C25H28N4O2S/c1-17-22(23(30)29(27(17)5)19-10-8-7-9-11-19)26-24-28(25(2,3)4)21(16-32-24)18-12-14-20(31-6)15-13-18/h7-16H,1-6H3/b26-24-
InChIKeyIYYTWKGSJSXBJZ-LCUIJRPUSA-N
XLogP5.01
TPSA53.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 988963) is 4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is COc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2C(C)(C)C)cc1.
What is the InChIKey of 4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is IYYTWKGSJSXBJZ-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-17-22(23(30)29(27(17)5)19-10-8-7-9-11-19)26-24-28(25(2,3)4)21(16-32-24)18-12-14-20(31-6)15-13-18/h7-16H,1-6H3/b26-24-.
What are the key properties of 4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 448.59 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 988963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).