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

C25H21N5O4S — CID 135713273

IUPAC4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=c2\scc(-c3ccco3)n2N=Cc2cccc(O)c2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H21N5O4S/c1-16-22(24(33)30(28(16)2)18-9-4-3-5-10-18)27-25-29(19(15-35-25)21-12-7-13-34-21)26-14-17-8-6-11-20(31)23(17)32/h3-15,31-32H,1-2H3/b26-14?,27-25-
InChIKeyKQCXLAOZOQQUGR-ZMERXUEGSA-N
MW487.54 g/mol
LogP4.13
Rot. Bonds5

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

4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 135713273) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID135713273
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC Name4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=c2\scc(-c3ccco3)n2N=Cc2cccc(O)c2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H21N5O4S/c1-16-22(24(33)30(28(16)2)18-9-4-3-5-10-18)27-25-29(19(15-35-25)21-12-7-13-34-21)26-14-17-8-6-11-20(31)23(17)32/h3-15,31-32H,1-2H3/b26-14?,27-25-
InChIKeyKQCXLAOZOQQUGR-ZMERXUEGSA-N
XLogP4.13
TPSA110.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 135713273) is 4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3ccco3)n2N=Cc2cccc(O)c2O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is KQCXLAOZOQQUGR-ZMERXUEGSA-N. The full InChI is InChI=1S/C25H21N5O4S/c1-16-22(24(33)30(28(16)2)18-9-4-3-5-10-18)27-25-29(19(15-35-25)21-12-7-13-34-21)26-14-17-8-6-11-20(31)23(17)32/h3-15,31-32H,1-2H3/b26-14?,27-25-.
What are the key properties of 4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 487.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 135713273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).