2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H26N2O5S — CID 74685115

IUPAC2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1cccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1
InChIInChI=1S/C26H26N2O5S/c1-4-12-32-17-9-7-8-16(13-17)21-20-22(30)18-10-5-6-11-19(18)33-23(20)25(31)28(21)26-27-14(2)24(34-26)15(3)29/h4,7-9,13,18-19,21H,1,5-6,10-12H2,2-3H3
InChIKeyFIGCAWLJZWOGRX-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.72
Rot. Bonds6

About 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 74685115) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID74685115
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1cccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1
InChIInChI=1S/C26H26N2O5S/c1-4-12-32-17-9-7-8-16(13-17)21-20-22(30)18-10-5-6-11-19(18)33-23(20)25(31)28(21)26-27-14(2)24(34-26)15(3)29/h4,7-9,13,18-19,21H,1,5-6,10-12H2,2-3H3
InChIKeyFIGCAWLJZWOGRX-UHFFFAOYSA-N
XLogP4.72
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 74685120
methyl 2-[1-(4-ethylphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 74748063
1-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261382
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3404815
2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78251876
methyl 2-[1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 73260523
1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78249503
7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252687
1-(3-propoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78332848
methyl 2-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4626749
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-ethoxy-4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78249392
1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256556

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 74685115) is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1cccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1.
What is the InChIKey of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is FIGCAWLJZWOGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-4-12-32-17-9-7-8-16(13-17)21-20-22(30)18-10-5-6-11-19(18)33-23(20)25(31)28(21)26-27-14(2)24(34-26)15(3)29/h4,7-9,13,18-19,21H,1,5-6,10-12H2,2-3H3.
What are the key properties of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 478.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 74685115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).