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

C27H24N2O6S — CID 4525897

IUPACmethyl 2-[1-(4-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C27H24N2O6S/c1-4-5-14-34-17-12-10-16(11-13-17)21-20-22(30)18-8-6-7-9-19(18)35-23(20)25(31)29(21)27-28-15(2)24(36-27)26(32)33-3/h6-13,21H,4-5,14H2,1-3H3
InChIKeyXKUWKRYJPDFGBX-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.27
Rot. Bonds7

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

methyl 2-[1-(4-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4525897) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is methyl 2-[1-(4-butoxyphenyl)-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-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4525897
Molecular FormulaC27H24N2O6S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC Namemethyl 2-[1-(4-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C27H24N2O6S/c1-4-5-14-34-17-12-10-16(11-13-17)21-20-22(30)18-8-6-7-9-19(18)35-23(20)25(31)29(21)27-28-15(2)24(36-27)26(32)33-3/h6-13,21H,4-5,14H2,1-3H3
InChIKeyXKUWKRYJPDFGBX-UHFFFAOYSA-N
XLogP5.27
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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 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 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
CID 4707524
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707450
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-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708096
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-butoxyphenyl)-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-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4525897) is methyl 2-[1-(4-butoxyphenyl)-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-butoxyphenyl)-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-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 2-[1-(4-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is XKUWKRYJPDFGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-4-5-14-34-17-12-10-16(11-13-17)21-20-22(30)18-8-6-7-9-19(18)35-23(20)25(31)29(21)27-28-15(2)24(36-27)26(32)33-3/h6-13,21H,4-5,14H2,1-3H3.
What are the key properties of methyl 2-[1-(4-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[1-(4-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 504.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4525897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).