methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate

C18H16N2O3S — CID 2296061

IUPACmethyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate
SMILESC=c1[nH]n(-c2ccc(C(=O)OC)cc2)c(=O)/c1=C/c1ccc(C)s1
InChIInChI=1S/C18H16N2O3S/c1-11-4-9-15(24-11)10-16-12(2)19-20(17(16)21)14-7-5-13(6-8-14)18(22)23-3/h4-10,19H,2H2,1,3H3/b16-10+
InChIKeyQNIXQVFREYQXCR-MHWRWJLKSA-N
MW340.40 g/mol
LogP1.56
Rot. Bonds3

About methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate

methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate (PubChem CID 2296061) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate
PubChem CID2296061
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate
SMILESC=c1[nH]n(-c2ccc(C(=O)OC)cc2)c(=O)/c1=C/c1ccc(C)s1
InChIInChI=1S/C18H16N2O3S/c1-11-4-9-15(24-11)10-16-12(2)19-20(17(16)21)14-7-5-13(6-8-14)18(22)23-3/h4-10,19H,2H2,1,3H3/b16-10+
InChIKeyQNIXQVFREYQXCR-MHWRWJLKSA-N
XLogP1.56
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate with MolForge

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Related Compounds

4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 91333823
N'-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methyl]benzohydrazide
CID 3456648
4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid
CID 2285293
4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 123759964
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
(2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 2274533
diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate
CID 2253126
4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
CID 4651135
2-[2-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl]acetate
CID 2341150
4-[[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methylamino]-N,N-dimethylbenzamide
CID 4749633
4-[(4E)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2294240
4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2178846

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate (CID 2296061) is methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate is C=c1[nH]n(-c2ccc(C(=O)OC)cc2)c(=O)/c1=C/c1ccc(C)s1.
What is the InChIKey of methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate?
The InChIKey is QNIXQVFREYQXCR-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-4-9-15(24-11)10-16-12(2)19-20(17(16)21)14-7-5-13(6-8-14)18(22)23-3/h4-10,19H,2H2,1,3H3/b16-10+.
What are the key properties of methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate?
methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate has a molecular weight of 340.40 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate is sourced from PubChem (CID 2296061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).