methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate

C14H14N2O2S — CID 139686157

IUPACmethyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1CSC(=Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C14H14N2O2S/c1-18-14(17)9-16-8-13(19-10-16)6-11-2-4-12(7-15)5-3-11/h2-6H,8-10H2,1H3
InChIKeyMGZBXCFDSWGSEY-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.08
Rot. Bonds3

About methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate

methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 139686157) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID139686157
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Namemethyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1CSC(=Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C14H14N2O2S/c1-18-14(17)9-16-8-13(19-10-16)6-11-2-4-12(7-15)5-3-11/h2-6H,8-10H2,1H3
InChIKeyMGZBXCFDSWGSEY-UHFFFAOYSA-N
XLogP2.08
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 139686166
methyl 2-[5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 139686174
methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
CID 19391362
2-[5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 139686110
methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate
CID 54368816
methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57038464
tert-butyl 2-[(5Z)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6087575
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl 2-[3-[4-(4-cyanophenyl)phenyl]-2-oxoimidazolidin-1-yl]acetate
CID 15035936
methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
CID 177042407
methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
methyl 4-(2-amino-5-cyanophenyl)but-3-enoate
CID 170500841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 139686157) is methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1CSC(=Cc2ccc(C#N)cc2)C1.
What is the InChIKey of methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is MGZBXCFDSWGSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-18-14(17)9-16-8-13(19-10-16)6-11-2-4-12(7-15)5-3-11/h2-6H,8-10H2,1H3.
What are the key properties of methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate?
methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 274.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 139686157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).