[2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate

C36H26N6O6S2 — CID 123412687

IUPAC[2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate
SMILESCOc1cccc(-c2nn(-c3nc(OC=O)cs3)c3ccccc23)c1.COc1cccc(-c2nn(-c3nc(OC=O)cs3)c3ccccc23)c1
InChIInChI=1S/2C18H13N3O3S/c2*1-23-13-6-4-5-12(9-13)17-14-7-2-3-8-15(14)21(20-17)18-19-16(10-25-18)24-11-22/h2*2-11H,1H3
InChIKeyOZPKYBGNNIWCDH-UHFFFAOYSA-N
MW702.77 g/mol
LogP7.39
Rot. Bonds10

About [2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate

[2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 123412687) has the molecular formula C36H26N6O6S2 and a molecular weight of 702.77 g/mol. Its IUPAC name is [2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate.

Molecular Properties

Compound Name[2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate
PubChem CID123412687
Molecular FormulaC36H26N6O6S2
Molecular Weight702.77 g/mol
Exact Mass702.14
IUPAC Name[2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate
SMILESCOc1cccc(-c2nn(-c3nc(OC=O)cs3)c3ccccc23)c1.COc1cccc(-c2nn(-c3nc(OC=O)cs3)c3ccccc23)c1
InChIInChI=1S/2C18H13N3O3S/c2*1-23-13-6-4-5-12(9-13)17-14-7-2-3-8-15(14)21(20-17)18-19-16(10-25-18)24-11-22/h2*2-11H,1H3
InChIKeyOZPKYBGNNIWCDH-UHFFFAOYSA-N
XLogP7.39
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.77
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate?
The IUPAC name of [2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate (CID 123412687) is [2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate is COc1cccc(-c2nn(-c3nc(OC=O)cs3)c3ccccc23)c1.COc1cccc(-c2nn(-c3nc(OC=O)cs3)c3ccccc23)c1.
What is the InChIKey of [2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate?
The InChIKey is OZPKYBGNNIWCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13N3O3S/c2*1-23-13-6-4-5-12(9-13)17-14-7-2-3-8-15(14)21(20-17)18-19-16(10-25-18)24-11-22/h2*2-11H,1H3.
What are the key properties of [2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate?
[2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate has a molecular weight of 702.77 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 123412687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).