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

C28H26N2O5S — CID 3665216

IUPACethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)nc1C
InChIInChI=1S/C28H26N2O5S/c1-6-34-26(33)24-15(2)29-27(36-24)30-21(16-11-13-17(14-12-16)28(3,4)5)20-22(31)18-9-7-8-10-19(18)35-23(20)25(30)32/h7-14,21H,6H2,1-5H3
InChIKeyONKOHCKLGYLUHC-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.78
Rot. Bonds4

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

ethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3665216) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is ethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3665216
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Nameethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)nc1C
InChIInChI=1S/C28H26N2O5S/c1-6-34-26(33)24-15(2)29-27(36-24)30-21(16-11-13-17(14-12-16)28(3,4)5)20-22(31)18-9-7-8-10-19(18)35-23(20)25(30)32/h7-14,21H,6H2,1-5H3
InChIKeyONKOHCKLGYLUHC-UHFFFAOYSA-N
XLogP5.78
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3665216) is ethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)nc1C.
What is the InChIKey of ethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ONKOHCKLGYLUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-6-34-26(33)24-15(2)29-27(36-24)30-21(16-11-13-17(14-12-16)28(3,4)5)20-22(31)18-9-7-8-10-19(18)35-23(20)25(30)32/h7-14,21H,6H2,1-5H3.
What are the key properties of ethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 502.59 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3665216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).