N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide

C19H17ClN4O3S — CID 126210566

IUPACN-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
SMILESCc1cc(/C=N\NC(=O)Cc2cccs2)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O3S/c1-12-8-14(11-21-22-19(25)10-16-4-3-7-28-16)13(2)23(12)15-5-6-17(20)18(9-15)24(26)27/h3-9,11H,10H2,1-2H3,(H,22,25)/b21-11-
InChIKeyGDEQHIVSXZALCO-NHDPSOOVSA-N
MW416.89 g/mol
LogP4.41
Rot. Bonds6

About N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide

N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide (PubChem CID 126210566) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
PubChem CID126210566
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC NameN-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
SMILESCc1cc(/C=N\NC(=O)Cc2cccs2)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O3S/c1-12-8-14(11-21-22-19(25)10-16-4-3-7-28-16)13(2)23(12)15-5-6-17(20)18(9-15)24(26)27/h3-9,11H,10H2,1-2H3,(H,22,25)/b21-11-
InChIKeyGDEQHIVSXZALCO-NHDPSOOVSA-N
XLogP4.41
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126207301
N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126203981
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 171985513
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6871748
N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 6041044
N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 94845582
ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate
CID 19061480
N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3567003
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 5132547
N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126002192
N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 2120713

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide (CID 126210566) is N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide is Cc1cc(/C=N\NC(=O)Cc2cccs2)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide?
The InChIKey is GDEQHIVSXZALCO-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-12-8-14(11-21-22-19(25)10-16-4-3-7-28-16)13(2)23(12)15-5-6-17(20)18(9-15)24(26)27/h3-9,11H,10H2,1-2H3,(H,22,25)/b21-11-.
What are the key properties of N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide?
N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide has a molecular weight of 416.89 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 126210566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).