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

C30H25N5O2S — CID 23936937

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

1,5-dimethyl-4-[[3-[(5-methylfuran-2-yl)methylideneamino]-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one (PubChem CID 23936937) has the molecular formula C30H25N5O2S and a molecular weight of 519.63 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[3-[(5-methylfuran-2-yl)methylideneamino]-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 1,5-dimethyl-4-[[3-[(5-methylfuran-2-yl)methylideneamino]-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
• PubChem CID: 23936937
• Molecular Formula: C30H25N5O2S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1,5-dimethyl-4-[[3-[(5-methylfuran-2-yl)methylideneamino]-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
• SMILES: Cc1ccc(C=Nn2c(-c3cccc4ccccc34)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)o1
• InChI: InChI=1S/C30H25N5O2S/c1-20-16-17-24(37-20)18-31-34-27(26-15-9-11-22-10-7-8-14-25(22)26)19-38-30(34)32-28-21(2)33(3)35(29(28)36)23-12-5-4-6-13-23/h4-19H,1-3H3/b31-18?,32-30-
• InChIKey: FHDGVRVVPXEQAI-QSYBDXARSA-N
• XLogP: 6.18
• TPSA: 69.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	6.18
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 1,5-dimethyl-4-[[3-[(5-methylfuran-2-yl)methylideneamino]-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?

The IUPAC name of 1,5-dimethyl-4-[[3-[(5-methylfuran-2-yl)methylideneamino]-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one (CID 23936937) is 1,5-dimethyl-4-[[3-[(5-methylfuran-2-yl)methylideneamino]-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one.

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

The canonical SMILES for 1,5-dimethyl-4-[[3-[(5-methylfuran-2-yl)methylideneamino]-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one is Cc1ccc(C=Nn2c(-c3cccc4ccccc34)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)o1.

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

The InChIKey is FHDGVRVVPXEQAI-QSYBDXARSA-N. The full InChI is InChI=1S/C30H25N5O2S/c1-20-16-17-24(37-20)18-31-34-27(26-15-9-11-22-10-7-8-14-25(22)26)19-38-30(34)32-28-21(2)33(3)35(29(28)36)23-12-5-4-6-13-23/h4-19H,1-3H3/b31-18?,32-30-.

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

1,5-dimethyl-4-[[3-[(5-methylfuran-2-yl)methylideneamino]-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one has a molecular weight of 519.63 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-4-[[3-[(5-methylfuran-2-yl)methylideneamino]-4-naphthalen-1-yl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 23936937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).