methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C25H23N3O4S — CID 137051005

IUPACmethyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)c1C
InChIInChI=1S/C25H23N3O4S/c1-15-13-17(16(2)28(15)21-8-6-5-7-20(21)24(30)32-4)14-22-23(29)27-25(33-22)26-18-9-11-19(31-3)12-10-18/h5-14H,1-4H3,(H,26,27,29)/b22-14+
InChIKeyUZGMPILMXAWQPI-HYARGMPZSA-N
MW461.54 g/mol
LogP4.78
Rot. Bonds5

About methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 137051005) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID137051005
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Namemethyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)c1C
InChIInChI=1S/C25H23N3O4S/c1-15-13-17(16(2)28(15)21-8-6-5-7-20(21)24(30)32-4)14-22-23(29)27-25(33-22)26-18-9-11-19(31-3)12-10-18/h5-14H,1-4H3,(H,26,27,29)/b22-14+
InChIKeyUZGMPILMXAWQPI-HYARGMPZSA-N
XLogP4.78
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 135416737
(5E)-5-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080537
(5Z)-2-(4-methoxyphenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137107602
methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
CID 137138985
(5E)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080943
(5Z)-2-(3-hydroxyphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137225140
(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080429
methyl 2-chloro-4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 137063621
(5Z)-2-(4-bromophenyl)imino-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137050748
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135444377
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137021050
2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 137149850

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 137051005) is methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(C)cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)c1C.
What is the InChIKey of methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is UZGMPILMXAWQPI-HYARGMPZSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-15-13-17(16(2)28(15)21-8-6-5-7-20(21)24(30)32-4)14-22-23(29)27-25(33-22)26-18-9-11-19(31-3)12-10-18/h5-14H,1-4H3,(H,26,27,29)/b22-14+.
What are the key properties of methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 461.54 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 137051005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).