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

C18H13N3O3S — CID 88910713

IUPAC[2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate
SMILESCOc1ccc(-c2nn(-c3nc(OC=O)cs3)c3ccccc23)cc1
InChIInChI=1S/C18H13N3O3S/c1-23-13-8-6-12(7-9-13)17-14-4-2-3-5-15(14)21(20-17)18-19-16(10-25-18)24-11-22/h2-11H,1H3
InChIKeyWEMMSXLCSOGJPK-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.69
Rot. Bonds5

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

[2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate (PubChem CID 88910713) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate
PubChem CID88910713
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name[2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate
SMILESCOc1ccc(-c2nn(-c3nc(OC=O)cs3)c3ccccc23)cc1
InChIInChI=1S/C18H13N3O3S/c1-23-13-8-6-12(7-9-13)17-14-4-2-3-5-15(14)21(20-17)18-19-16(10-25-18)24-11-22/h2-11H,1H3
InChIKeyWEMMSXLCSOGJPK-UHFFFAOYSA-N
XLogP3.69
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
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 [2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate?
The IUPAC name of [2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate (CID 88910713) is [2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate is COc1ccc(-c2nn(-c3nc(OC=O)cs3)c3ccccc23)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate?
The InChIKey is WEMMSXLCSOGJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-23-13-8-6-12(7-9-13)17-14-4-2-3-5-15(14)21(20-17)18-19-16(10-25-18)24-11-22/h2-11H,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate?
[2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate has a molecular weight of 351.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)indazol-1-yl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 88910713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).