methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate

C12H12Cl2FNO2S — CID 18328251

IUPACmethyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(/N=C(\C)Cl)c(F)cc1Cl
InChIInChI=1S/C12H12Cl2FNO2S/c1-6(12(17)18-3)19-11-5-10(16-7(2)13)9(15)4-8(11)14/h4-6H,1-3H3/b16-7+
InChIKeyFBKCNPXXJXWMMC-FRKPEAEDSA-N
MW324.20 g/mol
LogP4.42
Rot. Bonds4

About methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate

methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate (PubChem CID 18328251) has the molecular formula C12H12Cl2FNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate
PubChem CID18328251
Molecular FormulaC12H12Cl2FNO2S
Molecular Weight324.20 g/mol
Exact Mass322.99
IUPAC Namemethyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(/N=C(\C)Cl)c(F)cc1Cl
InChIInChI=1S/C12H12Cl2FNO2S/c1-6(12(17)18-3)19-11-5-10(16-7(2)13)9(15)4-8(11)14/h4-6H,1-3H3/b16-7+
InChIKeyFBKCNPXXJXWMMC-FRKPEAEDSA-N
XLogP4.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate (CID 18328251) is methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate is COC(=O)C(C)Sc1cc(/N=C(\C)Cl)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate?
The InChIKey is FBKCNPXXJXWMMC-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H12Cl2FNO2S/c1-6(12(17)18-3)19-11-5-10(16-7(2)13)9(15)4-8(11)14/h4-6H,1-3H3/b16-7+.
What are the key properties of methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate?
methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate has a molecular weight of 324.20 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylpropanoate is sourced from PubChem (CID 18328251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).