ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C14H13ClFNO3S — CID 7667584

IUPACethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFNO3S/c1-2-20-14(19)6-13-17(12(18)8-21-13)7-9-10(15)4-3-5-11(9)16/h3-6H,2,7-8H2,1H3/b13-6-
InChIKeyMFRMUPYQHFMUPQ-MLPAPPSSSA-N
MW329.78 g/mol
LogP2.96
Rot. Bonds4

About ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 7667584) has the molecular formula C14H13ClFNO3S and a molecular weight of 329.78 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID7667584
Molecular FormulaC14H13ClFNO3S
Molecular Weight329.78 g/mol
Exact Mass329.03
IUPAC Nameethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFNO3S/c1-2-20-14(19)6-13-17(12(18)8-21-13)7-9-10(15)4-3-5-11(9)16/h3-6H,2,7-8H2,1H3/b13-6-
InChIKeyMFRMUPYQHFMUPQ-MLPAPPSSSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 7667584) is ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1Cc1c(F)cccc1Cl.
What is the InChIKey of ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is MFRMUPYQHFMUPQ-MLPAPPSSSA-N. The full InChI is InChI=1S/C14H13ClFNO3S/c1-2-20-14(19)6-13-17(12(18)8-21-13)7-9-10(15)4-3-5-11(9)16/h3-6H,2,7-8H2,1H3/b13-6-.
What are the key properties of ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 329.78 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 7667584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).