N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide

C25H21N3OS — CID 126255017

IUPACN-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide
SMILESCc1ccc(Sc2ccc(/C=N/NC(=O)c3cccc(-n4cccc4)c3)cc2)cc1
InChIInChI=1S/C25H21N3OS/c1-19-7-11-23(12-8-19)30-24-13-9-20(10-14-24)18-26-27-25(29)21-5-4-6-22(17-21)28-15-2-3-16-28/h2-18H,1H3,(H,27,29)/b26-18+
InChIKeyRMRIQHGSGNSRAW-NLRVBDNBSA-N
MW411.53 g/mol
LogP5.70
Rot. Bonds6

About N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide

N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide (PubChem CID 126255017) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide
PubChem CID126255017
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC NameN-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide
SMILESCc1ccc(Sc2ccc(/C=N/NC(=O)c3cccc(-n4cccc4)c3)cc2)cc1
InChIInChI=1S/C25H21N3OS/c1-19-7-11-23(12-8-19)30-24-13-9-20(10-14-24)18-26-27-25(29)21-5-4-6-22(17-21)28-15-2-3-16-28/h2-18H,1H3,(H,27,29)/b26-18+
InChIKeyRMRIQHGSGNSRAW-NLRVBDNBSA-N
XLogP5.70
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126115211
N-[(E)-(1-phenylpyrrol-3-yl)methylideneamino]-3-pyrrol-1-ylbenzamide
CID 50854816
3-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5417741
3-amino-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 110512312
N-[(Z)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]-3-pyrrol-1-ylbenzamide
CID 50855888
N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]acetamide
CID 126249111
4-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 913551
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-methoxybenzamide
CID 126110640
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 135400409
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 136852017
N-[[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]benzamide
CID 3521596

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide (CID 126255017) is N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide is Cc1ccc(Sc2ccc(/C=N/NC(=O)c3cccc(-n4cccc4)c3)cc2)cc1.
What is the InChIKey of N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide?
The InChIKey is RMRIQHGSGNSRAW-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H21N3OS/c1-19-7-11-23(12-8-19)30-24-13-9-20(10-14-24)18-26-27-25(29)21-5-4-6-22(17-21)28-15-2-3-16-28/h2-18H,1H3,(H,27,29)/b26-18+.
What are the key properties of N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide?
N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide has a molecular weight of 411.53 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide is sourced from PubChem (CID 126255017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).