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

C25H20N2O6S — CID 15991325

IUPACmethyl 2-[1-(4-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(OC)cc2)nc1C
InChIInChI=1S/C25H20N2O6S/c1-12-5-10-17-16(11-12)20(28)18-19(14-6-8-15(31-3)9-7-14)27(23(29)21(18)33-17)25-26-13(2)22(34-25)24(30)32-4/h5-11,19H,1-4H3
InChIKeyDOXFCGQVQYHNBX-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.41
Rot. Bonds4

About methyl 2-[1-(4-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-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 15991325) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is methyl 2-[1-(4-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-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID15991325
Molecular FormulaC25H20N2O6S
Molecular Weight476.51 g/mol
Exact Mass476.10
IUPAC Namemethyl 2-[1-(4-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(OC)cc2)nc1C
InChIInChI=1S/C25H20N2O6S/c1-12-5-10-17-16(11-12)20(28)18-19(14-6-8-15(31-3)9-7-14)27(23(29)21(18)33-17)25-26-13(2)22(34-25)24(30)32-4/h5-11,19H,1-4H3
InChIKeyDOXFCGQVQYHNBX-UHFFFAOYSA-N
XLogP4.41
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-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-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 15991325) is methyl 2-[1-(4-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-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-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(OC)cc2)nc1C.
What is the InChIKey of methyl 2-[1-(4-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DOXFCGQVQYHNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6S/c1-12-5-10-17-16(11-12)20(28)18-19(14-6-8-15(31-3)9-7-14)27(23(29)21(18)33-17)25-26-13(2)22(34-25)24(30)32-4/h5-11,19H,1-4H3.
What are the key properties of methyl 2-[1-(4-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-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 476.51 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-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 15991325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).