[5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate

C25H15NO4S2 — CID 153423206

IUPAC[5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate
SMILESO=COc1ncsc1-c1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C25H15NO4S2/c27-14-30-25-23(31-13-26-25)17-8-6-15(7-9-17)21-19-11-10-18(28)12-20(19)32-24(21)22(29)16-4-2-1-3-5-16/h1-14,28H
InChIKeySQHHRACZUGBGFZ-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.16
Rot. Bonds6

About [5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate

[5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate (PubChem CID 153423206) has the molecular formula C25H15NO4S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is [5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate.

Molecular Properties

Compound Name[5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate
PubChem CID153423206
Molecular FormulaC25H15NO4S2
Molecular Weight457.53 g/mol
Exact Mass457.04
IUPAC Name[5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate
SMILESO=COc1ncsc1-c1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C25H15NO4S2/c27-14-30-25-23(31-13-26-25)17-8-6-15(7-9-17)21-19-11-10-18(28)12-20(19)32-24(21)22(29)16-4-2-1-3-5-16/h1-14,28H
InChIKeySQHHRACZUGBGFZ-UHFFFAOYSA-N
XLogP6.16
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate?
The IUPAC name of [5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate (CID 153423206) is [5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for [5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate is O=COc1ncsc1-c1ccc(-c2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of [5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate?
The InChIKey is SQHHRACZUGBGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO4S2/c27-14-30-25-23(31-13-26-25)17-8-6-15(7-9-17)21-19-11-10-18(28)12-20(19)32-24(21)22(29)16-4-2-1-3-5-16/h1-14,28H.
What are the key properties of [5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate?
[5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate has a molecular weight of 457.53 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 153423206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).