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

C26H21BrN2O6S — CID 4707792

IUPACethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(OCC)c2)nc1C
InChIInChI=1S/C26H21BrN2O6S/c1-4-33-16-8-6-7-14(11-16)20-19-21(30)17-12-15(27)9-10-18(17)35-22(19)24(31)29(20)26-28-13(3)23(36-26)25(32)34-5-2/h6-12,20H,4-5H2,1-3H3
InChIKeyCLYZQEAESMEKSZ-UHFFFAOYSA-N
MW569.43 g/mol
LogP5.65
Rot. Bonds6

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

ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4707792) has the molecular formula C26H21BrN2O6S and a molecular weight of 569.43 g/mol. Its IUPAC name is ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4707792
Molecular FormulaC26H21BrN2O6S
Molecular Weight569.43 g/mol
Exact Mass568.03
IUPAC Nameethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(OCC)c2)nc1C
InChIInChI=1S/C26H21BrN2O6S/c1-4-33-16-8-6-7-14(11-16)20-19-21(30)17-12-15(27)9-10-18(17)35-22(19)24(31)29(20)26-28-13(3)23(36-26)25(32)34-5-2/h6-12,20H,4-5H2,1-3H3
InChIKeyCLYZQEAESMEKSZ-UHFFFAOYSA-N
XLogP5.65
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.43
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4707792) is ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-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-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(OCC)c2)nc1C.
What is the InChIKey of ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CLYZQEAESMEKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O6S/c1-4-33-16-8-6-7-14(11-16)20-19-21(30)17-12-15(27)9-10-18(17)35-22(19)24(31)29(20)26-28-13(3)23(36-26)25(32)34-5-2/h6-12,20H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 569.43 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4707792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).