N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide

C26H22ClN3OS — CID 126115211

IUPACN-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2ccc(Sc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C26H22ClN3OS/c1-18-6-7-19(2)30(18)23-5-3-4-21(16-23)26(31)29-28-17-20-8-12-24(13-9-20)32-25-14-10-22(27)11-15-25/h3-17H,1-2H3,(H,29,31)/b28-17-
InChIKeyZEFBRNVMHIXVNC-QRQIAZFYSA-N
MW460.00 g/mol
LogP6.66
Rot. Bonds6

About N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide

N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 126115211) has the molecular formula C26H22ClN3OS and a molecular weight of 460.00 g/mol. Its IUPAC name is N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID126115211
Molecular FormulaC26H22ClN3OS
Molecular Weight460.00 g/mol
Exact Mass459.12
IUPAC NameN-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2ccc(Sc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C26H22ClN3OS/c1-18-6-7-19(2)30(18)23-5-3-4-21(16-23)26(31)29-28-17-20-8-12-24(13-9-20)32-25-14-10-22(27)11-15-25/h3-17H,1-2H3,(H,29,31)/b28-17-
InChIKeyZEFBRNVMHIXVNC-QRQIAZFYSA-N
XLogP6.66
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 56.66
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

N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-methoxybenzamide
CID 126110640
N-[[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]benzamide
CID 3521596
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 137045218
N-[(E)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-3-pyrrol-1-ylbenzamide
CID 126255017
4-chloro-N-[(Z)-(4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 126197594
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50857574
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]pyridine-3-carboxamide
CID 126111355
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50853902
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide
CID 126002547
3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 136961293
3-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5417741
N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 6150448

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide (CID 126115211) is N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2ccc(Sc3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is ZEFBRNVMHIXVNC-QRQIAZFYSA-N. The full InChI is InChI=1S/C26H22ClN3OS/c1-18-6-7-19(2)30(18)23-5-3-4-21(16-23)26(31)29-28-17-20-8-12-24(13-9-20)32-25-14-10-22(27)11-15-25/h3-17H,1-2H3,(H,29,31)/b28-17-.
What are the key properties of N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 460.00 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 126115211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).