ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H22N2O6S — CID 3261395

IUPACethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(O)c2)nc1C
InChIInChI=1S/C26H22N2O6S/c1-5-33-25(32)23-14(4)27-26(35-23)28-20(15-7-6-8-16(29)11-15)19-21(30)17-9-12(2)13(3)10-18(17)34-22(19)24(28)31/h6-11,20,29H,5H2,1-4H3
InChIKeyDDOAREOGVFIJMF-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.81
Rot. Bonds4

About ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3261395) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3261395
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Nameethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(O)c2)nc1C
InChIInChI=1S/C26H22N2O6S/c1-5-33-25(32)23-14(4)27-26(35-23)28-20(15-7-6-8-16(29)11-15)19-21(30)17-9-12(2)13(3)10-18(17)34-22(19)24(28)31/h6-11,20,29H,5H2,1-4H3
InChIKeyDDOAREOGVFIJMF-UHFFFAOYSA-N
XLogP4.81
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-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 ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3261395) is ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-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-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(O)c2)nc1C.
What is the InChIKey of ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DDOAREOGVFIJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-5-33-25(32)23-14(4)27-26(35-23)28-20(15-7-6-8-16(29)11-15)19-21(30)17-9-12(2)13(3)10-18(17)34-22(19)24(28)31/h6-11,20,29H,5H2,1-4H3.
What are the key properties of ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3261395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).