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

C27H24N2O5S2 — CID 4708175

IUPACethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(SC)cc2)nc1C
InChIInChI=1S/C27H24N2O5S2/c1-6-33-26(32)24-15(4)28-27(36-24)29-21(16-7-9-17(35-5)10-8-16)20-22(30)18-11-13(2)14(3)12-19(18)34-23(20)25(29)31/h7-12,21H,6H2,1-5H3
InChIKeyCHBUGDLXTHBUGH-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.82
Rot. Bonds5

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

ethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708175) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4708175
Molecular FormulaC27H24N2O5S2
Molecular Weight520.63 g/mol
Exact Mass520.11
IUPAC Nameethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(SC)cc2)nc1C
InChIInChI=1S/C27H24N2O5S2/c1-6-33-26(32)24-15(4)28-27(36-24)29-21(16-7-9-17(35-5)10-8-16)20-22(30)18-11-13(2)14(3)12-19(18)34-23(20)25(29)31/h7-12,21H,6H2,1-5H3
InChIKeyCHBUGDLXTHBUGH-UHFFFAOYSA-N
XLogP5.82
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708150
methyl 2-[(1S)-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 40774178
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
prop-2-enyl 2-[1-(4-hydroxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707938
ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708132
methyl 2-[(1S)-7-fluoro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27316639
methyl 2-[(1R)-7-fluoro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27316640
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
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
prop-2-enyl 2-[6,7-dimethyl-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707998
ethyl 4-methyl-2-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
CID 2144224
methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707919

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708175) is ethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-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-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(SC)cc2)nc1C.
What is the InChIKey of ethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CHBUGDLXTHBUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-6-33-26(32)24-15(4)28-27(36-24)29-21(16-7-9-17(35-5)10-8-16)20-22(30)18-11-13(2)14(3)12-19(18)34-23(20)25(29)31/h7-12,21H,6H2,1-5H3.
What are the key properties of ethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).