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

C25H19FN2O6S — CID 3443012

IUPACethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cccc(OC)c2)nc1C
InChIInChI=1S/C25H19FN2O6S/c1-4-33-24(31)22-12(2)27-25(35-22)28-19(13-6-5-7-15(10-13)32-3)18-20(29)16-11-14(26)8-9-17(16)34-21(18)23(28)30/h5-11,19H,4H2,1-3H3
InChIKeyMNYQYFXJTVLULB-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.63
Rot. Bonds5

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

ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3443012) has the molecular formula C25H19FN2O6S and a molecular weight of 494.50 g/mol. Its IUPAC name is ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3443012
Molecular FormulaC25H19FN2O6S
Molecular Weight494.50 g/mol
Exact Mass494.09
IUPAC Nameethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cccc(OC)c2)nc1C
InChIInChI=1S/C25H19FN2O6S/c1-4-33-24(31)22-12(2)27-25(35-22)28-19(13-6-5-7-15(10-13)32-3)18-20(29)16-11-14(26)8-9-17(16)34-21(18)23(28)30/h5-11,19H,4H2,1-3H3
InChIKeyMNYQYFXJTVLULB-UHFFFAOYSA-N
XLogP4.63
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3443012) is ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cccc(OC)c2)nc1C.
What is the InChIKey of ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is MNYQYFXJTVLULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O6S/c1-4-33-24(31)22-12(2)27-25(35-22)28-19(13-6-5-7-15(10-13)32-3)18-20(29)16-11-14(26)8-9-17(16)34-21(18)23(28)30/h5-11,19H,4H2,1-3H3.
What are the key properties of ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 494.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3443012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).