1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one

C23H20BrN3O6S2 — CID 4733794

IUPAC1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc(Br)c1O
InChIInChI=1S/C23H20BrN3O6S2/c1-8-20(10(3)28)35-23(26-8)27-16(12-6-13(24)17(29)14(7-12)33-5)15(19(31)22(27)32)18(30)21-9(2)25-11(4)34-21/h6-7,16,29,31H,1-5H3
InChIKeyOJKHNDVVZBSDRM-UHFFFAOYSA-N
MW578.47 g/mol
LogP4.99
Rot. Bonds6

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4733794) has the molecular formula C23H20BrN3O6S2 and a molecular weight of 578.47 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID4733794
Molecular FormulaC23H20BrN3O6S2
Molecular Weight578.47 g/mol
Exact Mass577.00
IUPAC Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc(Br)c1O
InChIInChI=1S/C23H20BrN3O6S2/c1-8-20(10(3)28)35-23(26-8)27-16(12-6-13(24)17(29)14(7-12)33-5)15(19(31)22(27)32)18(30)21-9(2)25-11(4)34-21/h6-7,16,29,31H,1-5H3
InChIKeyOJKHNDVVZBSDRM-UHFFFAOYSA-N
XLogP4.99
TPSA129.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.47
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one with MolForge

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Related Compounds

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
CID 4733959
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735374
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
CID 4733793
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
CID 4733805
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4733810
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 4733769
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 4733800
methyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733500
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 4734536
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734655
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 5241581
methyl 2-[2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733434

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 4733794) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc(Br)c1O.
What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is OJKHNDVVZBSDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O6S2/c1-8-20(10(3)28)35-23(26-8)27-16(12-6-13(24)17(29)14(7-12)33-5)15(19(31)22(27)32)18(30)21-9(2)25-11(4)34-21/h6-7,16,29,31H,1-5H3.
What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 578.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4733794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).