methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate

C30H30N4O6S — CID 4865883

IUPACmethyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C30H30N4O6S/c1-18-27(41-30-31-21-6-3-4-7-22(21)34(18)30)25(35)23-24(19-8-10-20(11-9-19)29(38)39-2)33(28(37)26(23)36)13-5-12-32-14-16-40-17-15-32/h3-4,6-11,24,36H,5,12-17H2,1-2H3
InChIKeyBQJOTESQUOKWRU-UHFFFAOYSA-N
MW574.66 g/mol
LogP3.94
Rot. Bonds8

About methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate

methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 4865883) has the molecular formula C30H30N4O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID4865883
Molecular FormulaC30H30N4O6S
Molecular Weight574.66 g/mol
Exact Mass574.19
IUPAC Namemethyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C30H30N4O6S/c1-18-27(41-30-31-21-6-3-4-7-22(21)34(18)30)25(35)23-24(19-8-10-20(11-9-19)29(38)39-2)33(28(37)26(23)36)13-5-12-32-14-16-40-17-15-32/h3-4,6-11,24,36H,5,12-17H2,1-2H3
InChIKeyBQJOTESQUOKWRU-UHFFFAOYSA-N
XLogP3.94
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate with MolForge

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Related Compounds

4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 4865881
2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 4863881
2-(3-fluorophenyl)-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 4863859
4-hydroxy-2-(5-methylfuran-2-yl)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 4863883
4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 4863873
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2H-pyrrol-5-one
CID 4865817
4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 4863937
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methylphenyl)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2H-pyrrol-5-one
CID 4865799
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-phenyl-2H-pyrrol-5-one
CID 2951294
1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2H-pyrrol-5-one
CID 4865821
4-hydroxy-2-(4-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 5268388
2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 4235230

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate (CID 4865883) is methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1.
What is the InChIKey of methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is BQJOTESQUOKWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6S/c1-18-27(41-30-31-21-6-3-4-7-22(21)34(18)30)25(35)23-24(19-8-10-20(11-9-19)29(38)39-2)33(28(37)26(23)36)13-5-12-32-14-16-40-17-15-32/h3-4,6-11,24,36H,5,12-17H2,1-2H3.
What are the key properties of methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 574.66 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 4865883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).