4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide

C22H18ClIN2OS — CID 124544511

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccc(I)cc1
InChIInChI=1S/C22H18ClIN2OS/c1-15(17-6-10-20(24)11-7-17)25-26-22(27)18-4-2-16(3-5-18)14-28-21-12-8-19(23)9-13-21/h2-13H,14H2,1H3,(H,26,27)/b25-15-
InChIKeyTUGXLRWQFWMIHF-MYYYXRDXSA-N
MW520.82 g/mol
LogP6.39
Rot. Bonds6

About 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide

4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide (PubChem CID 124544511) has the molecular formula C22H18ClIN2OS and a molecular weight of 520.82 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide
PubChem CID124544511
Molecular FormulaC22H18ClIN2OS
Molecular Weight520.82 g/mol
Exact Mass519.99
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccc(I)cc1
InChIInChI=1S/C22H18ClIN2OS/c1-15(17-6-10-20(24)11-7-17)25-26-22(27)18-4-2-16(3-5-18)14-28-21-12-8-19(23)9-13-21/h2-13H,14H2,1H3,(H,26,27)/b25-15-
InChIKeyTUGXLRWQFWMIHF-MYYYXRDXSA-N
XLogP6.39
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.82
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 137172349
4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide
CID 3900652
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7987976
2-(4-chlorophenyl)sulfanyl-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 4646464
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7948805
N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 22830939
N-(2-amino-2-methylpropyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 119628946
4-(phenylsulfanylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]benzamide
CID 95180952
N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7674064
N-[(Z)-6-bicyclo[3.2.0]hept-3-enylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 6143286

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide (CID 124544511) is 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide is C/C(=N/NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccc(I)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide?
The InChIKey is TUGXLRWQFWMIHF-MYYYXRDXSA-N. The full InChI is InChI=1S/C22H18ClIN2OS/c1-15(17-6-10-20(24)11-7-17)25-26-22(27)18-4-2-16(3-5-18)14-28-21-12-8-19(23)9-13-21/h2-13H,14H2,1H3,(H,26,27)/b25-15-.
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide?
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide has a molecular weight of 520.82 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 124544511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).