methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate

C20H22N4O6S2 — CID 139234609

IUPACmethyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate
SMILESC=CC/N=C1\S/C(=C\C(=O)OC)C(=O)N1CCN1C(=O)/C(=C/C(=O)OC)S/C1=N\CC=C
InChIInChI=1S/C20H22N4O6S2/c1-5-7-21-19-23(17(27)13(31-19)11-15(25)29-3)9-10-24-18(28)14(12-16(26)30-4)32-20(24)22-8-6-2/h5-6,11-12H,1-2,7-10H2,3-4H3/b13-11-,14-12-,21-19-,22-20-
InChIKeyZDSYFSGVBGWAHI-CDEQFZKRSA-N
MW478.55 g/mol
LogP1.34
Rot. Bonds9

About methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139234609) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139234609
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Namemethyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate
SMILESC=CC/N=C1\S/C(=C\C(=O)OC)C(=O)N1CCN1C(=O)/C(=C/C(=O)OC)S/C1=N\CC=C
InChIInChI=1S/C20H22N4O6S2/c1-5-7-21-19-23(17(27)13(31-19)11-15(25)29-3)9-10-24-18(28)14(12-16(26)30-4)32-20(24)22-8-6-2/h5-6,11-12H,1-2,7-10H2,3-4H3/b13-11-,14-12-,21-19-,22-20-
InChIKeyZDSYFSGVBGWAHI-CDEQFZKRSA-N
XLogP1.34
TPSA117.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate (CID 139234609) is methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate is C=CC/N=C1\S/C(=C\C(=O)OC)C(=O)N1CCN1C(=O)/C(=C/C(=O)OC)S/C1=N\CC=C.
What is the InChIKey of methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is ZDSYFSGVBGWAHI-CDEQFZKRSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-5-7-21-19-23(17(27)13(31-19)11-15(25)29-3)9-10-24-18(28)14(12-16(26)30-4)32-20(24)22-8-6-2/h5-6,11-12H,1-2,7-10H2,3-4H3/b13-11-,14-12-,21-19-,22-20-.
What are the key properties of methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 478.55 g/mol, XLogP of 1.34, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-3-yl]ethyl]-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139234609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).