ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C29H24N2O4S — CID 3757485

IUPACethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=NNC(=O)CSC3c4ccccc4-c4ccccc43)o2)cc1
InChIInChI=1S/C29H24N2O4S/c1-2-34-29(33)20-13-11-19(12-14-20)26-16-15-21(35-26)17-30-31-27(32)18-36-28-24-9-5-3-7-22(24)23-8-4-6-10-25(23)28/h3-17,28H,2,18H2,1H3,(H,31,32)
InChIKeyIWDTUIFHNCRJSF-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.08
Rot. Bonds8

About ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 3757485) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID3757485
Molecular FormulaC29H24N2O4S
Molecular Weight496.59 g/mol
Exact Mass496.15
IUPAC Nameethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=NNC(=O)CSC3c4ccccc4-c4ccccc43)o2)cc1
InChIInChI=1S/C29H24N2O4S/c1-2-34-29(33)20-13-11-19(12-14-20)26-16-15-21(35-26)17-30-31-27(32)18-36-28-24-9-5-3-7-22(24)23-8-4-6-10-25(23)28/h3-17,28H,2,18H2,1H3,(H,31,32)
InChIKeyIWDTUIFHNCRJSF-UHFFFAOYSA-N
XLogP6.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94831827
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
ethyl 4-[5-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3275052
ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 51901785
ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 8867795
ethyl 4-[5-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126370415
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
ethyl 4-[5-[(Z)-[[2-(3-methoxyphenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6287015
ethyl 4-[5-[(E)-[(5-phenylpyrazolidine-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 133269048
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 44615970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 3757485) is ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=NNC(=O)CSC3c4ccccc4-c4ccccc43)o2)cc1.
What is the InChIKey of ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is IWDTUIFHNCRJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-2-34-29(33)20-13-11-19(12-14-20)26-16-15-21(35-26)17-30-31-27(32)18-36-28-24-9-5-3-7-22(24)23-8-4-6-10-25(23)28/h3-17,28H,2,18H2,1H3,(H,31,32).
What are the key properties of ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 496.59 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3757485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).