2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one

C23H26BrN3O4S — CID 4235230

IUPAC2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2ccc(Br)cc2)s1
InChIInChI=1S/C23H26BrN3O4S/c1-14-22(32-15(2)25-14)20(28)18-19(16-4-6-17(24)7-5-16)27(23(30)21(18)29)9-3-8-26-10-12-31-13-11-26/h4-7,19,29H,3,8-13H2,1-2H3
InChIKeyIUERGISIHBQHDN-UHFFFAOYSA-N
MW520.45 g/mol
LogP3.82
Rot. Bonds7

About 2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one

2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one (PubChem CID 4235230) has the molecular formula C23H26BrN3O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
PubChem CID4235230
Molecular FormulaC23H26BrN3O4S
Molecular Weight520.45 g/mol
Exact Mass519.08
IUPAC Name2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2ccc(Br)cc2)s1
InChIInChI=1S/C23H26BrN3O4S/c1-14-22(32-15(2)25-14)20(28)18-19(16-4-6-17(24)7-5-16)27(23(30)21(18)29)9-3-8-26-10-12-31-13-11-26/h4-7,19,29H,3,8-13H2,1-2H3
InChIKeyIUERGISIHBQHDN-UHFFFAOYSA-N
XLogP3.82
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-phenyl-2H-pyrrol-5-one
CID 2951294
(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-phenyl-2H-pyrrol-5-one
CID 40835319
(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 1287619
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 4735288
(2S)-2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 40923729
(2R)-2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 40923733
2-(2-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 4735290
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-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 4735277
(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 6996950
(2R)-2-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 28685845
2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-hydroxypropyl)-2H-pyrrol-5-one
CID 44848877

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2ccc(Br)cc2)s1.
What is the InChIKey of 2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?
The InChIKey is IUERGISIHBQHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O4S/c1-14-22(32-15(2)25-14)20(28)18-19(16-4-6-17(24)7-5-16)27(23(30)21(18)29)9-3-8-26-10-12-31-13-11-26/h4-7,19,29H,3,8-13H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?
2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 520.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4235230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).