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

C20H23N3O5S2 — CID 5108610

IUPACethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCCOC)S(=O)(=O)c2cccc3cccnc23)n1
InChIInChI=1S/C20H23N3O5S2/c1-3-28-20(24)16-14-29-18(22-16)13-23(11-6-12-27-2)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
InChIKeyQLKAJVQFKDLDFN-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.10
Rot. Bonds10

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

ethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 5108610) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID5108610
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Nameethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCCOC)S(=O)(=O)c2cccc3cccnc23)n1
InChIInChI=1S/C20H23N3O5S2/c1-3-28-20(24)16-14-29-18(22-16)13-23(11-6-12-27-2)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
InChIKeyQLKAJVQFKDLDFN-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 ethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 5108610) is ethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(CCCOC)S(=O)(=O)c2cccc3cccnc23)n1.
What is the InChIKey of ethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is QLKAJVQFKDLDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-3-28-20(24)16-14-29-18(22-16)13-23(11-6-12-27-2)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 ethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[3-methoxypropyl(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 ethyl 2-[[3-methoxypropyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5108610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).