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

C28H26N4O3S — CID 50740899

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

(5Z)-2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 50740899) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is (5Z)-2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 50740899
• Molecular Formula: C28H26N4O3S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.17
• IUPAC Name: (5Z)-2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
• SMILES: COc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccccc4O)S3)C(c3ccc(N(C)C)cc3)C2)cc1
• InChI: InChI=1S/C28H26N4O3S/c1-31(2)21-12-8-19(9-13-21)24-17-23(18-10-14-22(35-3)15-11-18)30-32(24)28-29-27(34)26(36-28)16-20-6-4-5-7-25(20)33/h4-16,24,33H,17H2,1-3H3/b26-16-
• InChIKey: OCSDHCYJRPLPPU-QQXSKIMKSA-N
• XLogP: 5.29
• TPSA: 77.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 50740899) is (5Z)-2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is COc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccccc4O)S3)C(c3ccc(N(C)C)cc3)C2)cc1.

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

The InChIKey is OCSDHCYJRPLPPU-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-31(2)21-12-8-19(9-13-21)24-17-23(18-10-14-22(35-3)15-11-18)30-32(24)28-29-27(34)26(36-28)16-20-6-4-5-7-25(20)33/h4-16,24,33H,17H2,1-3H3/b26-16-.

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

(5Z)-2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 498.61 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 50740899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).