2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H30N2O5S — CID 4503529

IUPAC2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC
InChIInChI=1S/C29H30N2O5S/c1-5-7-10-15-35-22-14-13-19(16-23(22)34-6-2)25-24-26(32)20-11-8-9-12-21(20)36-27(24)28(33)31(25)29-30-17(3)18(4)37-29/h8-9,11-14,16,25H,5-7,10,15H2,1-4H3
InChIKeyDWJBTMZWXLSXQC-UHFFFAOYSA-N
MW518.64 g/mol
LogP6.58
Rot. Bonds9

About 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4503529) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4503529
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC
InChIInChI=1S/C29H30N2O5S/c1-5-7-10-15-35-22-14-13-19(16-23(22)34-6-2)25-24-26(32)20-11-8-9-12-21(20)36-27(24)28(33)31(25)29-30-17(3)18(4)37-29/h8-9,11-14,16,25H,5-7,10,15H2,1-4H3
InChIKeyDWJBTMZWXLSXQC-UHFFFAOYSA-N
XLogP6.58
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 2469116
1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-2,3-dihydro-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 71055321
Ethyl 2-{5-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-2-o xo(3-pyrrolinyl)}-4-methyl-1,3-thiazole-5-carboxylate
CID 2918433
methyl 2-{(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(5-methylfuran-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl}-4-methyl-1,3-thiazole-5-carboxylate
CID 2919028
methyl 2-[3,9-dioxo-1-(2-thienyl)-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2948147
4-acetyl-1-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 3139915
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-4H-chromene-2-carboxamide
CID 3319928
1-(4-Hydroxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 4502965
methyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4526079
methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15991337
2-(5-Acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 15991342
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 4832832

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4503529) is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC.
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is DWJBTMZWXLSXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-5-7-10-15-35-22-14-13-19(16-23(22)34-6-2)25-24-26(32)20-11-8-9-12-21(20)36-27(24)28(33)31(25)29-30-17(3)18(4)37-29/h8-9,11-14,16,25H,5-7,10,15H2,1-4H3.
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 518.64 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4503529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).