1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one

C28H31N3O4S — CID 5267460

IUPAC1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
SMILESCCCOc1cccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C28H31N3O4S/c1-5-16-35-21-13-9-12-20(17-21)23-22(25(33)28(34)31(23)15-14-30(3)4)24(32)26-18(2)29-27(36-26)19-10-7-6-8-11-19/h6-13,17,23,33H,5,14-16H2,1-4H3
InChIKeyBQSTYKFTHKPDGN-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.05
Rot. Bonds10

About 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one

1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one (PubChem CID 5267460) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
PubChem CID5267460
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
SMILESCCCOc1cccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C28H31N3O4S/c1-5-16-35-21-13-9-12-20(17-21)23-22(25(33)28(34)31(23)15-14-30(3)4)24(32)26-18(2)29-27(36-26)19-10-7-6-8-11-19/h6-13,17,23,33H,5,14-16H2,1-4H3
InChIKeyBQSTYKFTHKPDGN-UHFFFAOYSA-N
XLogP5.05
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108619969
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-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267370
4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 108691274
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 2951544
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
4-hydroxy-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108613610
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
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
4-hydroxy-1-(2-methoxyethyl)-2-[3-[(4-methylphenyl)methoxy]phenyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108705308
4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108689675
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 5267617

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one (CID 5267460) is 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one is CCCOc1cccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is BQSTYKFTHKPDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-5-16-35-21-13-9-12-20(17-21)23-22(25(33)28(34)31(23)15-14-30(3)4)24(32)26-18(2)29-27(36-26)19-10-7-6-8-11-19/h6-13,17,23,33H,5,14-16H2,1-4H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one?
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 505.64 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5267460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).