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

C27H24N2O5S — CID 15991330

IUPACmethyl 2-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C27H24N2O5S/c1-6-16-7-9-17(10-8-16)21-20-22(30)18-11-13(2)14(3)12-19(18)34-23(20)25(31)29(21)27-28-15(4)24(35-27)26(32)33-5/h7-12,21H,6H2,1-5H3
InChIKeyJOHAYAWDYGUQKN-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.27
Rot. Bonds4

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

methyl 2-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 15991330) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is methyl 2-[1-(4-ethylphenyl)-6,7-dimethyl-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-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID15991330
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Namemethyl 2-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C27H24N2O5S/c1-6-16-7-9-17(10-8-16)21-20-22(30)18-11-13(2)14(3)12-19(18)34-23(20)25(31)29(21)27-28-15(4)24(35-27)26(32)33-5/h7-12,21H,6H2,1-5H3
InChIKeyJOHAYAWDYGUQKN-UHFFFAOYSA-N
XLogP5.27
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-ethylphenyl)-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 methyl 2-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 15991330) is methyl 2-[1-(4-ethylphenyl)-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 methyl 2-[1-(4-ethylphenyl)-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 methyl 2-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 2-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JOHAYAWDYGUQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-6-16-7-9-17(10-8-16)21-20-22(30)18-11-13(2)14(3)12-19(18)34-23(20)25(31)29(21)27-28-15(4)24(35-27)26(32)33-5/h7-12,21H,6H2,1-5H3.
What are the key properties of methyl 2-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[1-(4-ethylphenyl)-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 488.57 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-ethylphenyl)-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 15991330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).