4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide

C25H26BrN4O2S- — CID 21203732

About 4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide

4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide (PubChem CID 21203732) has the molecular formula C25H26BrN4O2S- and a molecular weight of 526.48 g/mol. Its IUPAC name is 4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide.

Molecular Properties

• Compound Name: 4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide
• PubChem CID: 21203732
• Molecular Formula: C25H26BrN4O2S-
• Molecular Weight: 526.48 g/mol
• Exact Mass: 525.10
• IUPAC Name: 4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide
• SMILES: C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.[Br-]
• InChI: InChI=1S/C25H26N4O2S.BrH/c1-5-16-28-22(19-12-14-21(15-13-19)31-6-2)17-32-25(28)26-23-18(3)27(4)29(24(23)30)20-10-8-7-9-11-20;/h5,7-15,17H,1,6,16H2,2-4H3;1H/p-1/b26-25-
• InChIKey: IVUVQOITUFUWGP-OQKDUQJOSA-M
• XLogP: 1.84
• TPSA: 53.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide?

The IUPAC name of 4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide (CID 21203732) is 4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide.

What is the SMILES notation for 4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide?

The canonical SMILES for 4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide is C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.[Br-].

What is the InChIKey of 4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide?

The InChIKey is IVUVQOITUFUWGP-OQKDUQJOSA-M. The full InChI is InChI=1S/C25H26N4O2S.BrH/c1-5-16-28-22(19-12-14-21(15-13-19)31-6-2)17-32-25(28)26-23-18(3)27(4)29(24(23)30)20-10-8-7-9-11-20;/h5,7-15,17H,1,6,16H2,2-4H3;1H/p-1/b26-25-;.

What are the key properties of 4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide?

4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide has a molecular weight of 526.48 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide is sourced from PubChem (CID 21203732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).