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

C25H20N2O7S — CID 15991321

IUPACmethyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(O)c(OC)c2)nc1C
InChIInChI=1S/C25H20N2O7S/c1-11-5-8-16-14(9-11)20(29)18-19(13-6-7-15(28)17(10-13)32-3)27(23(30)21(18)34-16)25-26-12(2)22(35-25)24(31)33-4/h5-10,19,28H,1-4H3
InChIKeyIODNODOCNKXGOT-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.12
Rot. Bonds4

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

methyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 15991321) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is methyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-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-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID15991321
Molecular FormulaC25H20N2O7S
Molecular Weight492.51 g/mol
Exact Mass492.10
IUPAC Namemethyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(O)c(OC)c2)nc1C
InChIInChI=1S/C25H20N2O7S/c1-11-5-8-16-14(9-11)20(29)18-19(13-6-7-15(28)17(10-13)32-3)27(23(30)21(18)34-16)25-26-12(2)22(35-25)24(31)33-4/h5-10,19,28H,1-4H3
InChIKeyIODNODOCNKXGOT-UHFFFAOYSA-N
XLogP4.12
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-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-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 15991321) is methyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-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-hydroxy-3-methoxyphenyl)-7-methyl-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-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(O)c(OC)c2)nc1C.
What is the InChIKey of methyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IODNODOCNKXGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7S/c1-11-5-8-16-14(9-11)20(29)18-19(13-6-7-15(28)17(10-13)32-3)27(23(30)21(18)34-16)25-26-12(2)22(35-25)24(31)33-4/h5-10,19,28H,1-4H3.
What are the key properties of methyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 15991321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).