2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide

C17H16ClIN2OS — CID 94863296

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSCc1ccccc1Cl)c1ccc(I)cc1
InChIInChI=1S/C17H16ClIN2OS/c1-12(13-6-8-15(19)9-7-13)20-21-17(22)11-23-10-14-4-2-3-5-16(14)18/h2-9H,10-11H2,1H3,(H,21,22)/b20-12-
InChIKeyXSXBQMPGVLITBM-NDENLUEZSA-N
MW458.75 g/mol
LogP4.72
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide

2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide (PubChem CID 94863296) has the molecular formula C17H16ClIN2OS and a molecular weight of 458.75 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide
PubChem CID94863296
Molecular FormulaC17H16ClIN2OS
Molecular Weight458.75 g/mol
Exact Mass457.97
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSCc1ccccc1Cl)c1ccc(I)cc1
InChIInChI=1S/C17H16ClIN2OS/c1-12(13-6-8-15(19)9-7-13)20-21-17(22)11-23-10-14-4-2-3-5-16(14)18/h2-9H,10-11H2,1H3,(H,21,22)/b20-12-
InChIKeyXSXBQMPGVLITBM-NDENLUEZSA-N
XLogP4.72
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.75
LogP ≤ 54.72
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

N-[(Z)-1-(4-acetamidophenyl)ethylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126137502
2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 19630501
methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 124539785
2-[(3-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 94837778
N'-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 9366100
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 8883957
2-cyano-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide
CID 8022911
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 3508048
2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
CID 78786831
N'-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]benzohydrazide
CID 2221364
2-[(2-chlorophenyl)methylsulfanyl]-N-[(3,4-dichlorophenyl)methylideneamino]acetamide
CID 2247274
2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135627874

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide (CID 94863296) is 2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide is C/C(=N/NC(=O)CSCc1ccccc1Cl)c1ccc(I)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide?
The InChIKey is XSXBQMPGVLITBM-NDENLUEZSA-N. The full InChI is InChI=1S/C17H16ClIN2OS/c1-12(13-6-8-15(19)9-7-13)20-21-17(22)11-23-10-14-4-2-3-5-16(14)18/h2-9H,10-11H2,1H3,(H,21,22)/b20-12-.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide has a molecular weight of 458.75 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 94863296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).