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

C27H28N4O4S — CID 4865821

IUPAC1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C27H28N4O4S/c1-5-35-18-12-10-17(11-13-18)22-21(24(33)26(34)30(22)15-14-29(3)4)23(32)25-16(2)31-20-9-7-6-8-19(20)28-27(31)36-25/h6-13,22,33H,5,14-15H2,1-4H3
InChIKeyUSYSSYWUFXVEQW-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.40
Rot. Bonds8

About 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

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 (PubChem CID 4865821) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2H-pyrrol-5-one
PubChem CID4865821
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Name1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C27H28N4O4S/c1-5-35-18-12-10-17(11-13-18)22-21(24(33)26(34)30(22)15-14-29(3)4)23(32)25-16(2)31-20-9-7-6-8-19(20)28-27(31)36-25/h6-13,22,33H,5,14-15H2,1-4H3
InChIKeyUSYSSYWUFXVEQW-UHFFFAOYSA-N
XLogP4.40
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(C2C(C(=O)c3sc4nc5ccccc5n4c3C)=C(O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is USYSSYWUFXVEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-5-35-18-12-10-17(11-13-18)22-21(24(33)26(34)30(22)15-14-29(3)4)23(32)25-16(2)31-20-9-7-6-8-19(20)28-27(31)36-25/h6-13,22,33H,5,14-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 504.61 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4865821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).