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

C28H20N2O5S2 — CID 53388199

IUPAC2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
SMILESCOc1cc(-c2nc(N3C(=O)c4ccccc4C3=O)sc2-c2cc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C28H20N2O5S2/c1-33-19-12-16(13-20(34-2)24(19)35-3)23-25(22-14-15-8-4-7-11-21(15)36-22)37-28(29-23)30-26(31)17-9-5-6-10-18(17)27(30)32/h4-14H,1-3H3
InChIKeyBBSRNDHXJXSTPD-UHFFFAOYSA-N
MW528.61 g/mol
LogP6.52
Rot. Bonds6

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

2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione (PubChem CID 53388199) has the molecular formula C28H20N2O5S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
PubChem CID53388199
Molecular FormulaC28H20N2O5S2
Molecular Weight528.61 g/mol
Exact Mass528.08
IUPAC Name2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
SMILESCOc1cc(-c2nc(N3C(=O)c4ccccc4C3=O)sc2-c2cc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C28H20N2O5S2/c1-33-19-12-16(13-20(34-2)24(19)35-3)23-25(22-14-15-8-4-7-11-21(15)36-22)37-28(29-23)30-26(31)17-9-5-6-10-18(17)27(30)32/h4-14H,1-3H3
InChIKeyBBSRNDHXJXSTPD-UHFFFAOYSA-N
XLogP6.52
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.52
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-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione (CID 53388199) is 2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione is COc1cc(-c2nc(N3C(=O)c4ccccc4C3=O)sc2-c2cc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of 2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione?
The InChIKey is BBSRNDHXJXSTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O5S2/c1-33-19-12-16(13-20(34-2)24(19)35-3)23-25(22-14-15-8-4-7-11-21(15)36-22)37-28(29-23)30-26(31)17-9-5-6-10-18(17)27(30)32/h4-14H,1-3H3.
What are the key properties of 2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione?
2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione has a molecular weight of 528.61 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 53388199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).