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

C25H20N2O6S — CID 4503910

IUPACmethyl 2-[1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C25H20N2O6S/c1-4-32-15-11-9-14(10-12-15)19-18-20(28)16-7-5-6-8-17(16)33-21(18)23(29)27(19)25-26-13(2)22(34-25)24(30)31-3/h5-12,19H,4H2,1-3H3
InChIKeyUGJSOTSMONUCHZ-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.49
Rot. Bonds5

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

methyl 2-[1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4503910) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is methyl 2-[1-(4-ethoxyphenyl)-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-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4503910
Molecular FormulaC25H20N2O6S
Molecular Weight476.51 g/mol
Exact Mass476.10
IUPAC Namemethyl 2-[1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C25H20N2O6S/c1-4-32-15-11-9-14(10-12-15)19-18-20(28)16-7-5-6-8-17(16)33-21(18)23(29)27(19)25-26-13(2)22(34-25)24(30)31-3/h5-12,19H,4H2,1-3H3
InChIKeyUGJSOTSMONUCHZ-UHFFFAOYSA-N
XLogP4.49
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[1-(4-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4525897
ethyl 2-[(1S)-1-(4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1236927
ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3673766
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
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
methyl 2-[1-(4-butoxy-3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4525900
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503711
methyl 2-[3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3664882
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503542
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
prop-2-enyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3411690
methyl 2-[1-[4-(2-amino-2-oxoethoxy)phenyl]-7-bromo-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707867

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-ethoxyphenyl)-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-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4503910) is methyl 2-[1-(4-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 methyl 2-[1-(4-ethoxyphenyl)-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-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 2-[1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UGJSOTSMONUCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6S/c1-4-32-15-11-9-14(10-12-15)19-18-20(28)16-7-5-6-8-17(16)33-21(18)23(29)27(19)25-26-13(2)22(34-25)24(30)31-3/h5-12,19H,4H2,1-3H3.
What are the key properties of methyl 2-[1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4503910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).