methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H19FN2O5S — CID 15991337

IUPACmethyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C25H19FN2O5S/c1-4-13-5-7-14(8-6-13)19-18-20(29)16-11-15(26)9-10-17(16)33-21(18)23(30)28(19)25-27-12(2)22(34-25)24(31)32-3/h5-11,19H,4H2,1-3H3
InChIKeyZQADIKHUUNIZLS-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.80
Rot. Bonds4

About methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 15991337) has the molecular formula C25H19FN2O5S and a molecular weight of 478.50 g/mol. Its IUPAC name is methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID15991337
Molecular FormulaC25H19FN2O5S
Molecular Weight478.50 g/mol
Exact Mass478.10
IUPAC Namemethyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C25H19FN2O5S/c1-4-13-5-7-14(8-6-13)19-18-20(29)16-11-15(26)9-10-17(16)33-21(18)23(30)28(19)25-27-12(2)22(34-25)24(31)32-3/h5-11,19H,4H2,1-3H3
InChIKeyZQADIKHUUNIZLS-UHFFFAOYSA-N
XLogP4.80
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[3,9-dioxo-1-(2-thienyl)-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2948147
methyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4526079
methyl 2-{(3E)-2-(4-ethoxyphenyl)-3-[hydroxy(5-methylfuran-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl}-4-methyl-1,3-thiazole-5-carboxylate
CID 4679126
2-(5-Acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 15991342
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-[4-(propan-2-yl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 3261396
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 3397594
ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3443012
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 4503125
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 4503329
methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4524696
methyl 2-[1-[4-(methoxycarbonyl)phenyl]-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4526078
methyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15991321

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 15991337) is methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZQADIKHUUNIZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O5S/c1-4-13-5-7-14(8-6-13)19-18-20(29)16-11-15(26)9-10-17(16)33-21(18)23(30)28(19)25-27-12(2)22(34-25)24(31)32-3/h5-11,19H,4H2,1-3H3.
What are the key properties of methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 15991337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).