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

C23H16N2O6S — CID 4524696

IUPACmethyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(O)cc2)nc1C
InChIInChI=1S/C23H16N2O6S/c1-11-20(22(29)30-2)32-23(24-11)25-17(12-7-9-13(26)10-8-12)16-18(27)14-5-3-4-6-15(14)31-19(16)21(25)28/h3-10,17,26H,1-2H3
InChIKeyWBICGZOLAKOTJL-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.80
Rot. Bonds3

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

methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4524696) has the molecular formula C23H16N2O6S and a molecular weight of 448.46 g/mol. Its IUPAC name is methyl 2-[1-(4-hydroxyphenyl)-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-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4524696
Molecular FormulaC23H16N2O6S
Molecular Weight448.46 g/mol
Exact Mass448.07
IUPAC Namemethyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(O)cc2)nc1C
InChIInChI=1S/C23H16N2O6S/c1-11-20(22(29)30-2)32-23(24-11)25-17(12-7-9-13(26)10-8-12)16-18(27)14-5-3-4-6-15(14)31-19(16)21(25)28/h3-10,17,26H,1-2H3
InChIKeyWBICGZOLAKOTJL-UHFFFAOYSA-N
XLogP3.80
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-hydroxyphenyl)-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-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4524696) is methyl 2-[1-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(O)cc2)nc1C.
What is the InChIKey of methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WBICGZOLAKOTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6S/c1-11-20(22(29)30-2)32-23(24-11)25-17(12-7-9-13(26)10-8-12)16-18(27)14-5-3-4-6-15(14)31-19(16)21(25)28/h3-10,17,26H,1-2H3.
What are the key properties of methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 448.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4524696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).