5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid

C22H21N3O9S — CID 123593013

IUPAC5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid
SMILESCC(=O)OCOC(=O)c1ccc(C(=O)NN=Cc2ccc(S(=O)(=O)O)o2)cc1-n1c(C)ccc1C
InChIInChI=1S/C22H21N3O9S/c1-13-4-5-14(2)25(13)19-10-16(6-8-18(19)22(28)33-12-32-15(3)26)21(27)24-23-11-17-7-9-20(34-17)35(29,30)31/h4-11H,12H2,1-3H3,(H,24,27)(H,29,30,31)
InChIKeyKWZYNWYAYOKFPJ-UHFFFAOYSA-N
MW503.49 g/mol
LogP2.38
Rot. Bonds8

About 5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid

5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid (PubChem CID 123593013) has the molecular formula C22H21N3O9S and a molecular weight of 503.49 g/mol. Its IUPAC name is 5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid.

Molecular Properties

Compound Name5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid
PubChem CID123593013
Molecular FormulaC22H21N3O9S
Molecular Weight503.49 g/mol
Exact Mass503.10
IUPAC Name5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid
SMILESCC(=O)OCOC(=O)c1ccc(C(=O)NN=Cc2ccc(S(=O)(=O)O)o2)cc1-n1c(C)ccc1C
InChIInChI=1S/C22H21N3O9S/c1-13-4-5-14(2)25(13)19-10-16(6-8-18(19)22(28)33-12-32-15(3)26)21(27)24-23-11-17-7-9-20(34-17)35(29,30)31/h4-11H,12H2,1-3H3,(H,24,27)(H,29,30,31)
InChIKeyKWZYNWYAYOKFPJ-UHFFFAOYSA-N
XLogP2.38
TPSA166.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate
CID 138510683
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate
CID 136504143
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate
CID 123592517
4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154515
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154946
[5-[(E)-[(4-sulfamoylbenzoyl)hydrazinylidene]methyl]furan-2-yl]methyl acetate
CID 45109414
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid
CID 136504140
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide
CID 126002547
5-[[[2-(2,3-dimethylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonic acid
CID 4220503
4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 123634747
sodium 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate
CID 171151557
3-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 5404639

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid?
The IUPAC name of 5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid (CID 123593013) is 5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid.
What is the SMILES notation for 5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid?
The canonical SMILES for 5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid is CC(=O)OCOC(=O)c1ccc(C(=O)NN=Cc2ccc(S(=O)(=O)O)o2)cc1-n1c(C)ccc1C.
What is the InChIKey of 5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid?
The InChIKey is KWZYNWYAYOKFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O9S/c1-13-4-5-14(2)25(13)19-10-16(6-8-18(19)22(28)33-12-32-15(3)26)21(27)24-23-11-17-7-9-20(34-17)35(29,30)31/h4-11H,12H2,1-3H3,(H,24,27)(H,29,30,31).
What are the key properties of 5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid?
5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid has a molecular weight of 503.49 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid is sourced from PubChem (CID 123593013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).