ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate

C21H18ClNO5S2 — CID 46909447

IUPACethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=C/C(=N/S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc2C1=O
InChIInChI=1S/C21H18ClNO5S2/c1-2-28-20(24)12-29-19-11-18(16-5-3-4-6-17(16)21(19)25)23-30(26,27)13-14-7-9-15(22)10-8-14/h3-11H,2,12-13H2,1H3/b23-18-
InChIKeySOHLZFCCNIYACP-NKFKGCMQSA-N
MW463.96 g/mol
LogP4.04
Rot. Bonds7

About ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate

ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate (PubChem CID 46909447) has the molecular formula C21H18ClNO5S2 and a molecular weight of 463.96 g/mol. Its IUPAC name is ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate
PubChem CID46909447
Molecular FormulaC21H18ClNO5S2
Molecular Weight463.96 g/mol
Exact Mass463.03
IUPAC Nameethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=C/C(=N/S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc2C1=O
InChIInChI=1S/C21H18ClNO5S2/c1-2-28-20(24)12-29-19-11-18(16-5-3-4-6-17(16)21(19)25)23-30(26,27)13-14-7-9-15(22)10-8-14/h3-11H,2,12-13H2,1H3/b23-18-
InChIKeySOHLZFCCNIYACP-NKFKGCMQSA-N
XLogP4.04
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl 2-phenylsulfanylacetate
CID 533039
2-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768795
ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate
CID 114790065
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate
CID 14294107
ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylacetate
CID 16727934
N,N-dimethyl-3-[(4Z)-1-oxo-4-thiophen-2-ylsulfonyliminonaphthalen-2-yl]sulfanylpropanamide
CID 46908086
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
ethyl 2-[3-[(4-chlorophenyl)methyl]-2-methyliminobenzimidazol-1-yl]acetate
CID 10089739
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-chlorophenyl)sulfanylacetate
CID 41404824
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate (CID 46909447) is ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate is CCOC(=O)CSC1=C/C(=N/S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate?
The InChIKey is SOHLZFCCNIYACP-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H18ClNO5S2/c1-2-28-20(24)12-29-19-11-18(16-5-3-4-6-17(16)21(19)25)23-30(26,27)13-14-7-9-15(22)10-8-14/h3-11H,2,12-13H2,1H3/b23-18-.
What are the key properties of ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate?
ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate has a molecular weight of 463.96 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4Z)-4-[(4-chlorophenyl)methylsulfonylimino]-1-oxonaphthalen-2-yl]sulfanylacetate is sourced from PubChem (CID 46909447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).