[2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate

C21H19N3O3S — CID 88910769

IUPAC[2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate
SMILESCCCCOc1ccc2c(-c3ccccc3)nn(-c3nc(OC=O)cs3)c2c1
InChIInChI=1S/C21H19N3O3S/c1-2-3-11-26-16-9-10-17-18(12-16)24(21-22-19(13-28-21)27-14-25)23-20(17)15-7-5-4-6-8-15/h4-10,12-14H,2-3,11H2,1H3
InChIKeyWDBPVJBYBFPZAH-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.86
Rot. Bonds8

About [2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate

[2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate (PubChem CID 88910769) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate.

Molecular Properties

Compound Name[2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate
PubChem CID88910769
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name[2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate
SMILESCCCCOc1ccc2c(-c3ccccc3)nn(-c3nc(OC=O)cs3)c2c1
InChIInChI=1S/C21H19N3O3S/c1-2-3-11-26-16-9-10-17-18(12-16)24(21-22-19(13-28-21)27-14-25)23-20(17)15-7-5-4-6-8-15/h4-10,12-14H,2-3,11H2,1H3
InChIKeyWDBPVJBYBFPZAH-UHFFFAOYSA-N
XLogP4.86
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate?
The IUPAC name of [2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate (CID 88910769) is [2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate.
What is the SMILES notation for [2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate?
The canonical SMILES for [2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate is CCCCOc1ccc2c(-c3ccccc3)nn(-c3nc(OC=O)cs3)c2c1.
What is the InChIKey of [2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate?
The InChIKey is WDBPVJBYBFPZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-2-3-11-26-16-9-10-17-18(12-16)24(21-22-19(13-28-21)27-14-25)23-20(17)15-7-5-4-6-8-15/h4-10,12-14H,2-3,11H2,1H3.
What are the key properties of [2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate?
[2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate has a molecular weight of 393.47 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-butoxy-3-phenylindazol-1-yl)-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 88910769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).