(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one

C30H29N3O3S — CID 50740736

About (5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one

(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one (PubChem CID 50740736) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is (5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: (5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one
• PubChem CID: 50740736
• Molecular Formula: C30H29N3O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.19
• IUPAC Name: (5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one
• SMILES: COc1ccc(C2=NN(C3=NC(=O)S/C3=C\c3ccc(C(C)(C)C)cc3)C(c3ccccc3O)C2)cc1
• InChI: InChI=1S/C30H29N3O3S/c1-30(2,3)21-13-9-19(10-14-21)17-27-28(31-29(35)37-27)33-25(23-7-5-6-8-26(23)34)18-24(32-33)20-11-15-22(36-4)16-12-20/h5-17,25,34H,18H2,1-4H3/b27-17-
• InChIKey: CMJYCFKNQPEIEN-PKAZHMFMSA-N
• XLogP: 7.16
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?

The IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one (CID 50740736) is (5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one.

What is the SMILES notation for (5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?

The canonical SMILES for (5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one is COc1ccc(C2=NN(C3=NC(=O)S/C3=C\c3ccc(C(C)(C)C)cc3)C(c3ccccc3O)C2)cc1.

What is the InChIKey of (5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?

The InChIKey is CMJYCFKNQPEIEN-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-30(2,3)21-13-9-19(10-14-21)17-27-28(31-29(35)37-27)33-25(23-7-5-6-8-26(23)34)18-24(32-33)20-11-15-22(36-4)16-12-20/h5-17,25,34H,18H2,1-4H3/b27-17-.

What are the key properties of (5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?

(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one has a molecular weight of 511.65 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one is sourced from PubChem (CID 50740736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).