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

C28H30N4O8S2 — CID 134612345

IUPACmethyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate
SMILESCCCCC(=O)/N=C1\S/C(=C\C(=O)OC)C(=O)N1c1ccccc1N1C(=O)/C(=C/C(=O)OC)S/C1=N\C(=O)CCCC
InChIInChI=1S/C28H30N4O8S2/c1-5-7-13-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-9-10-12-18(17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)14-8-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/b19-15-,20-16-,29-27-,30-28-
InChIKeySEQVGEPDMLYOTA-RLCZWRJUSA-N
MW614.70 g/mol
LogP4.11
Rot. Bonds10

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

methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 134612345) has the molecular formula C28H30N4O8S2 and a molecular weight of 614.70 g/mol. Its IUPAC name is methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate
PubChem CID134612345
Molecular FormulaC28H30N4O8S2
Molecular Weight614.70 g/mol
Exact Mass614.15
IUPAC Namemethyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate
SMILESCCCCC(=O)/N=C1\S/C(=C\C(=O)OC)C(=O)N1c1ccccc1N1C(=O)/C(=C/C(=O)OC)S/C1=N\C(=O)CCCC
InChIInChI=1S/C28H30N4O8S2/c1-5-7-13-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-9-10-12-18(17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)14-8-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/b19-15-,20-16-,29-27-,30-28-
InChIKeySEQVGEPDMLYOTA-RLCZWRJUSA-N
XLogP4.11
TPSA152.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-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-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate (CID 134612345) is methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-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-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate is CCCCC(=O)/N=C1\S/C(=C\C(=O)OC)C(=O)N1c1ccccc1N1C(=O)/C(=C/C(=O)OC)S/C1=N\C(=O)CCCC.
What is the InChIKey of methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is SEQVGEPDMLYOTA-RLCZWRJUSA-N. The full InChI is InChI=1S/C28H30N4O8S2/c1-5-7-13-21(33)29-27-31(25(37)19(41-27)15-23(35)39-3)17-11-9-10-12-18(17)32-26(38)20(16-24(36)40-4)42-28(32)30-22(34)14-8-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/b19-15-,20-16-,29-27-,30-28-.
What are the key properties of methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 614.70 g/mol, XLogP of 4.11, 10 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-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 134612345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).