methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate

C25H22FN3O3S — CID 135416737

IUPACmethyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=C3S/C(=N\c4ccc(F)cc4)NC3=O)c2C)c1C
InChIInChI=1S/C25H22FN3O3S/c1-14-12-17(16(3)29(14)21-7-5-6-20(15(21)2)24(31)32-4)13-22-23(30)28-25(33-22)27-19-10-8-18(26)9-11-19/h5-13H,1-4H3,(H,27,28,30)
InChIKeyQIEJIWNMDMHTJL-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.22
Rot. Bonds4

About methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate

methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate (PubChem CID 135416737) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
PubChem CID135416737
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Namemethyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=C3S/C(=N\c4ccc(F)cc4)NC3=O)c2C)c1C
InChIInChI=1S/C25H22FN3O3S/c1-14-12-17(16(3)29(14)21-7-5-6-20(15(21)2)24(31)32-4)13-22-23(30)28-25(33-22)27-19-10-8-18(26)9-11-19/h5-13H,1-4H3,(H,27,28,30)
InChIKeyQIEJIWNMDMHTJL-UHFFFAOYSA-N
XLogP5.22
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[3-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 137051005
methyl 3-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 126247381
(5Z)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034607
methyl 2-[3-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 137107634
(5Z)-2-(4-fluorophenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136713868
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
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-ethoxyphenyl)imino-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137034693
methyl 3-[3-[[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 4032799
(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135642516
(5Z)-2-(4-bromophenyl)imino-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137050748
(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137051179

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
The IUPAC name of methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate (CID 135416737) is methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
The canonical SMILES for methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is COC(=O)c1cccc(-n2c(C)cc(C=C3S/C(=N\c4ccc(F)cc4)NC3=O)c2C)c1C.
What is the InChIKey of methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
The InChIKey is QIEJIWNMDMHTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-14-12-17(16(3)29(14)21-7-5-6-20(15(21)2)24(31)32-4)13-22-23(30)28-25(33-22)27-19-10-8-18(26)9-11-19/h5-13H,1-4H3,(H,27,28,30).
What are the key properties of methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate has a molecular weight of 463.53 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 135416737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).