5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid

C20H17N3O5S — CID 90154666

IUPAC5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C\c2ccc(C(=O)O)s2)ccc1C(=O)O
InChIInChI=1S/C20H17N3O5S/c1-11-3-4-12(2)23(11)16-9-13(5-7-15(16)19(25)26)18(24)22-21-10-14-6-8-17(29-14)20(27)28/h3-10H,1-2H3,(H,22,24)(H,25,26)(H,27,28)/b21-10-
InChIKeySNMZLFPMSJECTI-FBHDLOMBSA-N
MW411.44 g/mol
LogP3.32
Rot. Bonds6

About 5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid

5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid (PubChem CID 90154666) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid
PubChem CID90154666
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C\c2ccc(C(=O)O)s2)ccc1C(=O)O
InChIInChI=1S/C20H17N3O5S/c1-11-3-4-12(2)23(11)16-9-13(5-7-15(16)19(25)26)18(24)22-21-10-14-6-8-17(29-14)20(27)28/h3-10H,1-2H3,(H,22,24)(H,25,26)(H,27,28)/b21-10-
InChIKeySNMZLFPMSJECTI-FBHDLOMBSA-N
XLogP3.32
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid (CID 90154666) is 5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C\c2ccc(C(=O)O)s2)ccc1C(=O)O.
What is the InChIKey of 5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid?
The InChIKey is SNMZLFPMSJECTI-FBHDLOMBSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-11-3-4-12(2)23(11)16-9-13(5-7-15(16)19(25)26)18(24)22-21-10-14-6-8-17(29-14)20(27)28/h3-10H,1-2H3,(H,22,24)(H,25,26)(H,27,28)/b21-10-.
What are the key properties of 5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid?
5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid has a molecular weight of 411.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90154666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).