butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C19H23N3O4S2 — CID 46683789

IUPACbutyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(CC(N)=O)s2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-3-4-9-26-18(25)13-5-7-14(8-6-13)22-17(24)11-27-19-21-12(2)15(28-19)10-16(20)23/h5-8H,3-4,9-11H2,1-2H3,(H2,20,23)(H,22,24)
InChIKeyRTTHSOSDXQIMRH-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.17
Rot. Bonds10

About butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate

butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 46683789) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID46683789
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Namebutyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(CC(N)=O)s2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-3-4-9-26-18(25)13-5-7-14(8-6-13)22-17(24)11-27-19-21-12(2)15(28-19)10-16(20)23/h5-8H,3-4,9-11H2,1-2H3,(H2,20,23)(H,22,24)
InChIKeyRTTHSOSDXQIMRH-UHFFFAOYSA-N
XLogP3.17
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 55518313
2-[2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 46683651
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 7492327
butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 55441352
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
ethyl 4-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2665598
butyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22781096
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 46683789) is butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(CC(N)=O)s2)cc1.
What is the InChIKey of butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is RTTHSOSDXQIMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-3-4-9-26-18(25)13-5-7-14(8-6-13)22-17(24)11-27-19-21-12(2)15(28-19)10-16(20)23/h5-8H,3-4,9-11H2,1-2H3,(H2,20,23)(H,22,24).
What are the key properties of butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 421.54 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 46683789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).