methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C22H17ClFN3O5S2 — CID 4733504

IUPACmethyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)C2c2c(F)cccc2Cl)nc1C
InChIInChI=1S/C22H17ClFN3O5S2/c1-8-18(33-10(3)25-8)16(28)14-15(13-11(23)6-5-7-12(13)24)27(20(30)17(14)29)22-26-9(2)19(34-22)21(31)32-4/h5-7,15,29H,1-4H3
InChIKeyJOLHUGATKPQDFR-UHFFFAOYSA-N
MW521.98 g/mol
LogP4.89
Rot. Bonds5

About methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4733504) has the molecular formula C22H17ClFN3O5S2 and a molecular weight of 521.98 g/mol. Its IUPAC name is methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4733504
Molecular FormulaC22H17ClFN3O5S2
Molecular Weight521.98 g/mol
Exact Mass521.03
IUPAC Namemethyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)C2c2c(F)cccc2Cl)nc1C
InChIInChI=1S/C22H17ClFN3O5S2/c1-8-18(33-10(3)25-8)16(28)14-15(13-11(23)6-5-7-12(13)24)27(20(30)17(14)29)22-26-9(2)19(34-22)21(31)32-4/h5-7,15,29H,1-4H3
InChIKeyJOLHUGATKPQDFR-UHFFFAOYSA-N
XLogP4.89
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.98
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(2,6-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 4733585
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
2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 4733752
2-(2-chloro-6-fluorophenyl)-1-[2-(dimethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735252
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
methyl 2-[2-(3-butoxyphenyl)-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 4733471
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
methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-(2-prop-2-enoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733507
methyl 2-[(2R)-2-(2-fluorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1323458
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
1-(3,5-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108680648
methyl 2-[2-(3,4-dichlorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3509728

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(2-chloro-6-fluorophenyl)-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 4733504) is methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)C2c2c(F)cccc2Cl)nc1C.
What is the InChIKey of methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JOLHUGATKPQDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O5S2/c1-8-18(33-10(3)25-8)16(28)14-15(13-11(23)6-5-7-12(13)24)27(20(30)17(14)29)22-26-9(2)19(34-22)21(31)32-4/h5-7,15,29H,1-4H3.
What are the key properties of methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 521.98 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4733504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).