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

C22H20N4O4S2 — CID 174630410

IUPAC[2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate
SMILESO=COCC(c1cscn1)n1nc(-c2ccccc2)c2ccc(NS(=O)(=O)C3CC3)cc21
InChIInChI=1S/C22H20N4O4S2/c27-14-30-11-21(19-12-31-13-23-19)26-20-10-16(25-32(28,29)17-7-8-17)6-9-18(20)22(24-26)15-4-2-1-3-5-15/h1-6,9-10,12-14,17,21,25H,7-8,11H2
InChIKeyUIKBUAXLZUWUQS-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.83
Rot. Bonds9

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

[2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate (PubChem CID 174630410) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is [2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate.

Molecular Properties

Compound Name[2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate
PubChem CID174630410
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name[2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate
SMILESO=COCC(c1cscn1)n1nc(-c2ccccc2)c2ccc(NS(=O)(=O)C3CC3)cc21
InChIInChI=1S/C22H20N4O4S2/c27-14-30-11-21(19-12-31-13-23-19)26-20-10-16(25-32(28,29)17-7-8-17)6-9-18(20)22(24-26)15-4-2-1-3-5-15/h1-6,9-10,12-14,17,21,25H,7-8,11H2
InChIKeyUIKBUAXLZUWUQS-UHFFFAOYSA-N
XLogP3.83
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate?
The IUPAC name of [2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate (CID 174630410) is [2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate.
What is the SMILES notation for [2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate?
The canonical SMILES for [2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate is O=COCC(c1cscn1)n1nc(-c2ccccc2)c2ccc(NS(=O)(=O)C3CC3)cc21.
What is the InChIKey of [2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate?
The InChIKey is UIKBUAXLZUWUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c27-14-30-11-21(19-12-31-13-23-19)26-20-10-16(25-32(28,29)17-7-8-17)6-9-18(20)22(24-26)15-4-2-1-3-5-15/h1-6,9-10,12-14,17,21,25H,7-8,11H2.
What are the key properties of [2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate?
[2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate has a molecular weight of 468.56 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(cyclopropylsulfonylamino)-3-phenylindazol-1-yl]-2-(1,3-thiazol-4-yl)ethyl] formate is sourced from PubChem (CID 174630410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).