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

C22H18N4O6S2 — CID 4733769

IUPAC1-(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
SMILESCC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)C2c2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C22H18N4O6S2/c1-9-19(11(3)27)34-22(24-9)25-16(13-5-7-14(8-6-13)26(31)32)15(18(29)21(25)30)17(28)20-10(2)23-12(4)33-20/h5-8,16,29H,1-4H3
InChIKeyRKXWQTFACMOLBE-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.42
Rot. Bonds6

About 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

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 (PubChem CID 4733769) has the molecular formula C22H18N4O6S2 and a molecular weight of 498.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID4733769
Molecular FormulaC22H18N4O6S2
Molecular Weight498.54 g/mol
Exact Mass498.07
IUPAC Name1-(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
SMILESCC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)C2c2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C22H18N4O6S2/c1-9-19(11(3)27)34-22(24-9)25-16(13-5-7-14(8-6-13)26(31)32)15(18(29)21(25)30)17(28)20-10(2)23-12(4)33-20/h5-8,16,29H,1-4H3
InChIKeyRKXWQTFACMOLBE-UHFFFAOYSA-N
XLogP4.42
TPSA143.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
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
methyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3516579
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
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
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
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 3968609
ethyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733551
ethyl 2-[2-(3,4-dichlorophenyl)-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 4733523
1-(1,3-benzothiazol-2-yl)-2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 108719888

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)C2c2ccc([N+](=O)[O-])cc2)nc1C.
What is the InChIKey of 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?
The InChIKey is RKXWQTFACMOLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6S2/c1-9-19(11(3)27)34-22(24-9)25-16(13-5-7-14(8-6-13)26(31)32)15(18(29)21(25)30)17(28)20-10(2)23-12(4)33-20/h5-8,16,29H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 498.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 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)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4733769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).