2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid

C18H17N5O3 — CID 136504140

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cnc[nH]2)ccc1C(=O)O
InChIInChI=1S/C18H17N5O3/c1-11-3-4-12(2)23(11)16-7-13(5-6-15(16)18(25)26)17(24)22-21-9-14-8-19-10-20-14/h3-10H,1-2H3,(H,19,20)(H,22,24)(H,25,26)/b21-9+
InChIKeyRGBWSHOAZSTEHT-ZVBGSRNCSA-N
MW351.37 g/mol
LogP2.28
Rot. Bonds5

About 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid (PubChem CID 136504140) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid
PubChem CID136504140
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cnc[nH]2)ccc1C(=O)O
InChIInChI=1S/C18H17N5O3/c1-11-3-4-12(2)23(11)16-7-13(5-6-15(16)18(25)26)17(24)22-21-9-14-8-19-10-20-14/h3-10H,1-2H3,(H,19,20)(H,22,24)(H,25,26)/b21-9+
InChIKeyRGBWSHOAZSTEHT-ZVBGSRNCSA-N
XLogP2.28
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154946
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)-1,8-naphthyridin-2-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154524
4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 138510598
4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 123634747
3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea
CID 137262438
N-(1H-imidazol-5-ylmethylideneamino)-1-methyl-3-phenylindole-2-carboxamide
CID 173259363
4-(2,5-dimethylpyrrol-1-yl)-N-(pyridin-3-ylmethylideneamino)benzamide
CID 3478263
1-ethyl-3-[(E)-1H-imidazol-5-ylmethylideneamino]urea
CID 137274384
5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid
CID 123593013
N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]pyridine-3-carboxamide
CID 50855840
acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate
CID 138510683

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid (CID 136504140) is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cnc[nH]2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid?
The InChIKey is RGBWSHOAZSTEHT-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-3-4-12(2)23(11)16-7-13(5-6-15(16)18(25)26)17(24)22-21-9-14-8-19-10-20-14/h3-10H,1-2H3,(H,19,20)(H,22,24)(H,25,26)/b21-9+.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid has a molecular weight of 351.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 136504140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).