2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid

C21H19N3O6S — CID 90154668

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C\c2ccc(S(=O)(=O)O)cc2)ccc1C(=O)O
InChIInChI=1S/C21H19N3O6S/c1-13-3-4-14(2)24(13)19-11-16(7-10-18(19)21(26)27)20(25)23-22-12-15-5-8-17(9-6-15)31(28,29)30/h3-12H,1-2H3,(H,23,25)(H,26,27)(H,28,29,30)/b22-12-
InChIKeyZTQDKEPBXRPMCR-UUYOSTAYSA-N
MW441.47 g/mol
LogP2.80
Rot. Bonds6

About 2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid (PubChem CID 90154668) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid
PubChem CID90154668
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C\c2ccc(S(=O)(=O)O)cc2)ccc1C(=O)O
InChIInChI=1S/C21H19N3O6S/c1-13-3-4-14(2)24(13)19-11-16(7-10-18(19)21(26)27)20(25)23-22-12-15-5-8-17(9-6-15)31(28,29)30/h3-12H,1-2H3,(H,23,25)(H,26,27)(H,28,29,30)/b22-12-
InChIKeyZTQDKEPBXRPMCR-UUYOSTAYSA-N
XLogP2.80
TPSA138.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.80
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid (CID 90154668) is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C\c2ccc(S(=O)(=O)O)cc2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid?
The InChIKey is ZTQDKEPBXRPMCR-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-13-3-4-14(2)24(13)19-11-16(7-10-18(19)21(26)27)20(25)23-22-12-15-5-8-17(9-6-15)31(28,29)30/h3-12H,1-2H3,(H,23,25)(H,26,27)(H,28,29,30)/b22-12-.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid has a molecular weight of 441.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(4-sulfophenyl)methylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 90154668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).