N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide

C27H25N3OS — CID 92851030

IUPACN-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(CSc3ccccc3)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C27H25N3OS/c1-20-17-24(21(2)30(20)25-9-5-3-6-10-25)18-28-29-27(31)23-15-13-22(14-16-23)19-32-26-11-7-4-8-12-26/h3-18H,19H2,1-2H3,(H,29,31)/b28-18-
InChIKeyFIQCWQBSPMMRHE-VEILYXNESA-N
MW439.58 g/mol
LogP6.15
Rot. Bonds7

About N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide

N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide (PubChem CID 92851030) has the molecular formula C27H25N3OS and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
PubChem CID92851030
Molecular FormulaC27H25N3OS
Molecular Weight439.58 g/mol
Exact Mass439.17
IUPAC NameN-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(CSc3ccccc3)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C27H25N3OS/c1-20-17-24(21(2)30(20)25-9-5-3-6-10-25)18-28-29-27(31)23-15-13-22(14-16-23)19-32-26-11-7-4-8-12-26/h3-18H,19H2,1-2H3,(H,29,31)/b28-18-
InChIKeyFIQCWQBSPMMRHE-VEILYXNESA-N
XLogP6.15
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058714
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
4-(benzylsulfanylmethyl)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851065
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058706
N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 5347313
N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 878941
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126119941
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]furan-2-carboxamide
CID 126002888
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1027402
N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 5094627

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide?
The IUPAC name of N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide (CID 92851030) is N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide is Cc1cc(/C=N\NC(=O)c2ccc(CSc3ccccc3)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide?
The InChIKey is FIQCWQBSPMMRHE-VEILYXNESA-N. The full InChI is InChI=1S/C27H25N3OS/c1-20-17-24(21(2)30(20)25-9-5-3-6-10-25)18-28-29-27(31)23-15-13-22(14-16-23)19-32-26-11-7-4-8-12-26/h3-18H,19H2,1-2H3,(H,29,31)/b28-18-.
What are the key properties of N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide?
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide has a molecular weight of 439.58 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide is sourced from PubChem (CID 92851030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).