4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid

C23H16N2O5S — CID 2285293

IUPAC4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C\c1cccc(OC(=O)c2cccs2)c1
InChIInChI=1S/C23H16N2O5S/c1-14-19(21(26)25(24-14)17-9-7-16(8-10-17)22(27)28)13-15-4-2-5-18(12-15)30-23(29)20-6-3-11-31-20/h2-13,24H,1H2,(H,27,28)/b19-13-
InChIKeyXNSTWNVASYWCDU-UYRXBGFRSA-N
MW432.46 g/mol
LogP2.38
Rot. Bonds5

About 4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid

4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid (PubChem CID 2285293) has the molecular formula C23H16N2O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid
PubChem CID2285293
Molecular FormulaC23H16N2O5S
Molecular Weight432.46 g/mol
Exact Mass432.08
IUPAC Name4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C\c1cccc(OC(=O)c2cccs2)c1
InChIInChI=1S/C23H16N2O5S/c1-14-19(21(26)25(24-14)17-9-7-16(8-10-17)22(27)28)13-15-4-2-5-18(12-15)30-23(29)20-6-3-11-31-20/h2-13,24H,1H2,(H,27,28)/b19-13-
InChIKeyXNSTWNVASYWCDU-UYRXBGFRSA-N
XLogP2.38
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[1-(4-carbamoylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 2201290
3-[4-[(4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 3531655
2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid
CID 1316026
[3-[(Z)-[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1016782
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91505289
[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2181429
4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 91333823
4-[3-methylidene-5-oxo-4-[(1,2,4,4-tetramethyl-2,3-dihydroquinolin-6-yl)methylidene]pyrazolidin-1-yl]benzoic acid
CID 91203854
[3-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1298075
[2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2285154
4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1311684
[3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1295273

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid (CID 2285293) is 4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid is C=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C\c1cccc(OC(=O)c2cccs2)c1.
What is the InChIKey of 4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid?
The InChIKey is XNSTWNVASYWCDU-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H16N2O5S/c1-14-19(21(26)25(24-14)17-9-7-16(8-10-17)22(27)28)13-15-4-2-5-18(12-15)30-23(29)20-6-3-11-31-20/h2-13,24H,1H2,(H,27,28)/b19-13-.
What are the key properties of 4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid?
4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid has a molecular weight of 432.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 2285293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).