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

C25H18N2O7S — CID 4526078

IUPACmethyl 2-[1-(4-methoxycarbonylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C25H18N2O7S/c1-12-21(24(31)33-3)35-25(26-12)27-18(13-8-10-14(11-9-13)23(30)32-2)17-19(28)15-6-4-5-7-16(15)34-20(17)22(27)29/h4-11,18H,1-3H3
InChIKeyJMTITDAFMIJOAZ-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.88
Rot. Bonds4

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

methyl 2-[1-(4-methoxycarbonylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4526078) has the molecular formula C25H18N2O7S and a molecular weight of 490.49 g/mol. Its IUPAC name is methyl 2-[1-(4-methoxycarbonylphenyl)-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-methoxycarbonylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4526078
Molecular FormulaC25H18N2O7S
Molecular Weight490.49 g/mol
Exact Mass490.08
IUPAC Namemethyl 2-[1-(4-methoxycarbonylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C25H18N2O7S/c1-12-21(24(31)33-3)35-25(26-12)27-18(13-8-10-14(11-9-13)23(30)32-2)17-19(28)15-6-4-5-7-16(15)34-20(17)22(27)29/h4-11,18H,1-3H3
InChIKeyJMTITDAFMIJOAZ-UHFFFAOYSA-N
XLogP3.88
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methoxycarbonylphenyl)-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-methoxycarbonylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4526078) is methyl 2-[1-(4-methoxycarbonylphenyl)-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-methoxycarbonylphenyl)-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-methoxycarbonylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 2-[1-(4-methoxycarbonylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JMTITDAFMIJOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O7S/c1-12-21(24(31)33-3)35-25(26-12)27-18(13-8-10-14(11-9-13)23(30)32-2)17-19(28)15-6-4-5-7-16(15)34-20(17)22(27)29/h4-11,18H,1-3H3.
What are the key properties of methyl 2-[1-(4-methoxycarbonylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[1-(4-methoxycarbonylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 490.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methoxycarbonylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4526078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).