1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one

C31H37N3O5S — CID 5268554

IUPAC1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCCN(CC)CC)cc1OC
InChIInChI=1S/C31H37N3O5S/c1-6-33(7-2)17-12-18-34-26(22-15-16-23(39-8-3)24(19-22)38-5)25(28(36)31(34)37)27(35)29-20(4)32-30(40-29)21-13-10-9-11-14-21/h9-11,13-16,19,26,36H,6-8,12,17-18H2,1-5H3
InChIKeyXJWXOGGBLNLDEN-UHFFFAOYSA-N
MW563.72 g/mol
LogP5.84
Rot. Bonds13

About 1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one

1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (PubChem CID 5268554) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
PubChem CID5268554
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Name1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCCN(CC)CC)cc1OC
InChIInChI=1S/C31H37N3O5S/c1-6-33(7-2)17-12-18-34-26(22-15-16-23(39-8-3)24(19-22)38-5)25(28(36)31(34)37)27(35)29-20(4)32-30(40-29)21-13-10-9-11-14-21/h9-11,13-16,19,26,36H,6-8,12,17-18H2,1-5H3
InChIKeyXJWXOGGBLNLDEN-UHFFFAOYSA-N
XLogP5.84
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 5267737
1-[3-(diethylamino)propyl]-2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3490051
1-[3-(diethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 5268484
1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735792
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 5267617
1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735808
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108703916
2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267527
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108619882
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 5267666
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
2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3700039

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (CID 5268554) is 1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCCN(CC)CC)cc1OC.
What is the InChIKey of 1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The InChIKey is XJWXOGGBLNLDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-6-33(7-2)17-12-18-34-26(22-15-16-23(39-8-3)24(19-22)38-5)25(28(36)31(34)37)27(35)29-20(4)32-30(40-29)21-13-10-9-11-14-21/h9-11,13-16,19,26,36H,6-8,12,17-18H2,1-5H3.
What are the key properties of 1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one has a molecular weight of 563.72 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5268554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).