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

C22H16N2O6S — CID 4526080

IUPACmethyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C)o2)nc1C
InChIInChI=1S/C22H16N2O6S/c1-10-8-9-14(29-10)16-15-17(25)12-6-4-5-7-13(12)30-18(15)20(26)24(16)22-23-11(2)19(31-22)21(27)28-3/h4-9,16H,1-3H3
InChIKeyNQARFMANGDQKSP-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.00
Rot. Bonds3

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

methyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 4526080) has the molecular formula C22H16N2O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is methyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID4526080
Molecular FormulaC22H16N2O6S
Molecular Weight436.45 g/mol
Exact Mass436.07
IUPAC Namemethyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C)o2)nc1C
InChIInChI=1S/C22H16N2O6S/c1-10-8-9-14(29-10)16-15-17(25)12-6-4-5-7-13(12)30-18(15)20(26)24(16)22-23-11(2)19(31-22)21(27)28-3/h4-9,16H,1-3H3
InChIKeyNQARFMANGDQKSP-UHFFFAOYSA-N
XLogP4.00
TPSA102.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate (CID 4526080) is methyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C)o2)nc1C.
What is the InChIKey of methyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is NQARFMANGDQKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6S/c1-10-8-9-14(29-10)16-15-17(25)12-6-4-5-7-13(12)30-18(15)20(26)24(16)22-23-11(2)19(31-22)21(27)28-3/h4-9,16H,1-3H3.
What are the key properties of methyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 436.45 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[1-(5-methylfuran-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4526080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).