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

C24H16BrClN2O5S — CID 4708475

IUPACethyl 2-[1-(3-bromophenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc(Br)c2)nc1C
InChIInChI=1S/C24H16BrClN2O5S/c1-3-32-23(31)21-11(2)27-24(34-21)28-18(12-5-4-6-13(25)9-12)17-19(29)15-10-14(26)7-8-16(15)33-20(17)22(28)30/h4-10,18H,3H2,1-2H3
InChIKeyQZNZDTOHSWOTLN-UHFFFAOYSA-N
MW559.83 g/mol
LogP5.90
Rot. Bonds4

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

ethyl 2-[1-(3-bromophenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708475) has the molecular formula C24H16BrClN2O5S and a molecular weight of 559.83 g/mol. Its IUPAC name is ethyl 2-[1-(3-bromophenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(3-bromophenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4708475
Molecular FormulaC24H16BrClN2O5S
Molecular Weight559.83 g/mol
Exact Mass557.97
IUPAC Nameethyl 2-[1-(3-bromophenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc(Br)c2)nc1C
InChIInChI=1S/C24H16BrClN2O5S/c1-3-32-23(31)21-11(2)27-24(34-21)28-18(12-5-4-6-13(25)9-12)17-19(29)15-10-14(26)7-8-16(15)33-20(17)22(28)30/h4-10,18H,3H2,1-2H3
InChIKeyQZNZDTOHSWOTLN-UHFFFAOYSA-N
XLogP5.90
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.83
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1303213
ethyl 2-[(1S)-1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1292978
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
ethyl 2-[1-(4-chlorophenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707385
ethyl 2-[1-(4-chlorophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708193
methyl 2-[7-chloro-1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708624
ethyl 2-[(1R)-1-(4-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2144238
ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4504095
ethyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
CID 4707429
prop-2-enyl 2-[7-chloro-1-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708546
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707790
ethyl 2-[6,7-dimethyl-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-bromophenyl)-7-chloro-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-(3-bromophenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708475) is ethyl 2-[1-(3-bromophenyl)-7-chloro-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-(3-bromophenyl)-7-chloro-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-(3-bromophenyl)-7-chloro-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(Cl)cc4c(=O)c3C2c2cccc(Br)c2)nc1C.
What is the InChIKey of ethyl 2-[1-(3-bromophenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QZNZDTOHSWOTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClN2O5S/c1-3-32-23(31)21-11(2)27-24(34-21)28-18(12-5-4-6-13(25)9-12)17-19(29)15-10-14(26)7-8-16(15)33-20(17)22(28)30/h4-10,18H,3H2,1-2H3.
What are the key properties of ethyl 2-[1-(3-bromophenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[1-(3-bromophenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 559.83 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-bromophenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).