4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C26H22BrN5O2S — CID 23940081

About 4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23940081) has the molecular formula C26H22BrN5O2S and a molecular weight of 548.47 g/mol. Its IUPAC name is 4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23940081
• Molecular Formula: C26H22BrN5O2S
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.07
• IUPAC Name: 4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1ccc(C=Nn2c(-c3cccc(Br)c3)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)o1
• InChI: InChI=1S/C26H22BrN5O2S/c1-17-12-13-22(34-17)15-28-31-23(19-8-7-9-20(27)14-19)16-35-26(31)29-24-18(2)30(3)32(25(24)33)21-10-5-4-6-11-21/h4-16H,1-3H3/b28-15?,29-26-
• InChIKey: UECDEHGNEAWQRM-HGWRJZDMSA-N
• XLogP: 5.79
• TPSA: 69.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23940081) is 4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1ccc(C=Nn2c(-c3cccc(Br)c3)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)o1.

What is the InChIKey of 4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is UECDEHGNEAWQRM-HGWRJZDMSA-N. The full InChI is InChI=1S/C26H22BrN5O2S/c1-17-12-13-22(34-17)15-28-31-23(19-8-7-9-20(27)14-19)16-35-26(31)29-24-18(2)30(3)32(25(24)33)21-10-5-4-6-11-21/h4-16H,1-3H3/b28-15?,29-26-.

What are the key properties of 4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 548.47 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23940081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).