methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

C16H18N2O5S — CID 2720171

IUPACmethyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESC/N=C1/S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C(=O)N1C
InChIInChI=1S/C16H18N2O5S/c1-17-16-18(2)15(20)13(24-16)8-10-5-6-11(12(7-10)21-3)23-9-14(19)22-4/h5-8H,9H2,1-4H3/b13-8-,17-16+
InChIKeyLVEADERPIWDLRG-PZLHKEIMSA-N
MW350.40 g/mol
LogP1.78
Rot. Bonds5

About methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 2720171) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
PubChem CID2720171
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Namemethyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESC/N=C1/S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C(=O)N1C
InChIInChI=1S/C16H18N2O5S/c1-17-16-18(2)15(20)13(24-16)8-10-5-6-11(12(7-10)21-3)23-9-14(19)22-4/h5-8H,9H2,1-4H3/b13-8-,17-16+
InChIKeyLVEADERPIWDLRG-PZLHKEIMSA-N
XLogP1.78
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 2720171) is methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is C/N=C1/S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C(=O)N1C.
What is the InChIKey of methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is LVEADERPIWDLRG-PZLHKEIMSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-17-16-18(2)15(20)13(24-16)8-10-5-6-11(12(7-10)21-3)23-9-14(19)22-4/h5-8H,9H2,1-4H3/b13-8-,17-16+.
What are the key properties of methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 350.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 2720171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).