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

C26H26N4O4S — CID 4865817

IUPAC1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C26H26N4O4S/c1-15-24(35-26-27-18-7-5-6-8-19(18)30(15)26)22(31)20-21(16-9-11-17(34-4)12-10-16)29(14-13-28(2)3)25(33)23(20)32/h5-12,21,32H,13-14H2,1-4H3
InChIKeyPXAJSUOKNSWWAV-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.01
Rot. Bonds7

About 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

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 (PubChem CID 4865817) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2H-pyrrol-5-one
PubChem CID4865817
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C26H26N4O4S/c1-15-24(35-26-27-18-7-5-6-8-19(18)30(15)26)22(31)20-21(16-9-11-17(34-4)12-10-16)29(14-13-28(2)3)25(33)23(20)32/h5-12,21,32H,13-14H2,1-4H3
InChIKeyPXAJSUOKNSWWAV-UHFFFAOYSA-N
XLogP4.01
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 4865823
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267375
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
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
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
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
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-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
(2R)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 35043314
1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267364

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is PXAJSUOKNSWWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-15-24(35-26-27-18-7-5-6-8-19(18)30(15)26)22(31)20-21(16-9-11-17(34-4)12-10-16)29(14-13-28(2)3)25(33)23(20)32/h5-12,21,32H,13-14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 490.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4865817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).