2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione

C27H21FN2O6S — CID 53388369

IUPAC2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(-c2sc(N3C(=O)c4ccccc4C3=O)nc2-c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C27H21FN2O6S/c1-33-19-10-9-14(11-18(19)28)24-22(15-12-20(34-2)23(36-4)21(13-15)35-3)29-27(37-24)30-25(31)16-7-5-6-8-17(16)26(30)32/h5-13H,1-4H3
InChIKeyLQGUPEXEWIZEFS-UHFFFAOYSA-N
MW520.54 g/mol
LogP5.45
Rot. Bonds7

About 2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione

2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione (PubChem CID 53388369) has the molecular formula C27H21FN2O6S and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
PubChem CID53388369
Molecular FormulaC27H21FN2O6S
Molecular Weight520.54 g/mol
Exact Mass520.11
IUPAC Name2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(-c2sc(N3C(=O)c4ccccc4C3=O)nc2-c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C27H21FN2O6S/c1-33-19-10-9-14(11-18(19)28)24-22(15-12-20(34-2)23(36-4)21(13-15)35-3)29-27(37-24)30-25(31)16-7-5-6-8-17(16)26(30)32/h5-13H,1-4H3
InChIKeyLQGUPEXEWIZEFS-UHFFFAOYSA-N
XLogP5.45
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione (CID 53388369) is 2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione is COc1ccc(-c2sc(N3C(=O)c4ccccc4C3=O)nc2-c2cc(OC)c(OC)c(OC)c2)cc1F.
What is the InChIKey of 2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione?
The InChIKey is LQGUPEXEWIZEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O6S/c1-33-19-10-9-14(11-18(19)28)24-22(15-12-20(34-2)23(36-4)21(13-15)35-3)29-27(37-24)30-25(31)16-7-5-6-8-17(16)26(30)32/h5-13H,1-4H3.
What are the key properties of 2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione?
2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione has a molecular weight of 520.54 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluoro-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 53388369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).