ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate

C22H25N3O3S2 — CID 126611833

IUPACethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCNC(=O)c2cnc3c(SC(C)(C)C)cccc3c2)n1
InChIInChI=1S/C22H25N3O3S2/c1-5-28-21(27)16-13-29-18(25-16)9-10-23-20(26)15-11-14-7-6-8-17(19(14)24-12-15)30-22(2,3)4/h6-8,11-13H,5,9-10H2,1-4H3,(H,23,26)
InChIKeyTYBWZWLAVAUEJZ-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.73
Rot. Bonds7

About ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 126611833) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate
PubChem CID126611833
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Nameethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCNC(=O)c2cnc3c(SC(C)(C)C)cccc3c2)n1
InChIInChI=1S/C22H25N3O3S2/c1-5-28-21(27)16-13-29-18(25-16)9-10-23-20(26)15-11-14-7-6-8-17(19(14)24-12-15)30-22(2,3)4/h6-8,11-13H,5,9-10H2,1-4H3,(H,23,26)
InChIKeyTYBWZWLAVAUEJZ-UHFFFAOYSA-N
XLogP4.73
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate
CID 126617862
tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate
CID 145262810
2-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375392
ethyl 2-[[3-methylbutyl(naphthalene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198414
ethyl 2-[[(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 19864880
ethyl 2-[[naphthalene-2-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7350511
4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid
CID 82102945
ethyl 2-[2-[[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 26411483
ethyl 2-[[(3-chloro-4-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 165403795
ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 115422524
ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
CID 119887590
2-[2-[(3-hydroxy-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate (CID 126611833) is ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CCNC(=O)c2cnc3c(SC(C)(C)C)cccc3c2)n1.
What is the InChIKey of ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is TYBWZWLAVAUEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-5-28-21(27)16-13-29-18(25-16)9-10-23-20(26)15-11-14-7-6-8-17(19(14)24-12-15)30-22(2,3)4/h6-8,11-13H,5,9-10H2,1-4H3,(H,23,26).
What are the key properties of ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 126611833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).