2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

C20H18ClN3O3S — CID 126207301

IUPAC2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=N\NC(=O)Cc2cccs2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H18ClN3O3S/c1-12-8-14(11-22-23-19(25)10-16-4-3-7-28-16)13(2)24(12)15-5-6-18(21)17(9-15)20(26)27/h3-9,11H,10H2,1-2H3,(H,23,25)(H,26,27)/b22-11-
InChIKeyUZIGEGDJCFZHDS-JJFYIABZSA-N
MW415.90 g/mol
LogP4.20
Rot. Bonds6

About 2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126207301) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID126207301
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=N\NC(=O)Cc2cccs2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H18ClN3O3S/c1-12-8-14(11-22-23-19(25)10-16-4-3-7-28-16)13(2)24(12)15-5-6-18(21)17(9-15)20(26)27/h3-9,11H,10H2,1-2H3,(H,23,25)(H,26,27)/b22-11-
InChIKeyUZIGEGDJCFZHDS-JJFYIABZSA-N
XLogP4.20
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.20
H-Bond Donors ≤ 52
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

N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126210566
N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126203981
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 2120713
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032
N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
CID 19060999
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 5395244
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143889
[4-[2,5-dimethyl-3-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 96843766
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126207301) is 2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1cc(/C=N\NC(=O)Cc2cccs2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is UZIGEGDJCFZHDS-JJFYIABZSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-12-8-14(11-22-23-19(25)10-16-4-3-7-28-16)13(2)24(12)15-5-6-18(21)17(9-15)20(26)27/h3-9,11H,10H2,1-2H3,(H,23,25)(H,26,27)/b22-11-.
What are the key properties of 2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 415.90 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126207301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).