methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate

C20H23N3O5S2 — CID 3994388

IUPACmethyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOCCCN(Cc1nc(C(=O)OC)cs1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C20H23N3O5S2/c1-3-28-12-6-11-23(13-18-22-16(14-29-18)20(24)27-2)30(25,26)17-9-4-7-15-8-5-10-21-19(15)17/h4-5,7-10,14H,3,6,11-13H2,1-2H3
InChIKeyHQNLLQXZBGGFOF-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.10
Rot. Bonds10

About methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3994388) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3994388
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Namemethyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOCCCN(Cc1nc(C(=O)OC)cs1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C20H23N3O5S2/c1-3-28-12-6-11-23(13-18-22-16(14-29-18)20(24)27-2)30(25,26)17-9-4-7-15-8-5-10-21-19(15)17/h4-5,7-10,14H,3,6,11-13H2,1-2H3
InChIKeyHQNLLQXZBGGFOF-UHFFFAOYSA-N
XLogP3.10
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3994388) is methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOCCCN(Cc1nc(C(=O)OC)cs1)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is HQNLLQXZBGGFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-3-28-12-6-11-23(13-18-22-16(14-29-18)20(24)27-2)30(25,26)17-9-4-7-15-8-5-10-21-19(15)17/h4-5,7-10,14H,3,6,11-13H2,1-2H3.
What are the key properties of methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3994388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).