[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate

C18H19N3O5S2 — CID 55491387

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)OCc2csc(N(CC)C(C)=O)n2)cc1
InChIInChI=1S/C18H19N3O5S2/c1-4-10-19-28(24,25)16-8-6-14(7-9-16)17(23)26-11-15-12-27-18(20-15)21(5-2)13(3)22/h1,6-9,12,19H,5,10-11H2,2-3H3
InChIKeyUOAPWDIMGFDTTB-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.78
Rot. Bonds8

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 55491387) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate
PubChem CID55491387
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)OCc2csc(N(CC)C(C)=O)n2)cc1
InChIInChI=1S/C18H19N3O5S2/c1-4-10-19-28(24,25)16-8-6-14(7-9-16)17(23)26-11-15-12-27-18(20-15)21(5-2)13(3)22/h1,6-9,12,19H,5,10-11H2,2-3H3
InChIKeyUOAPWDIMGFDTTB-UHFFFAOYSA-N
XLogP1.78
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 55356799
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55310607
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 55356698
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55312604
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55473427
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55321574
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55315496
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 31202064
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate
CID 30934427
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309101
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate
CID 31201180
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55356612

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate (CID 55491387) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1ccc(C(=O)OCc2csc(N(CC)C(C)=O)n2)cc1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is UOAPWDIMGFDTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-4-10-19-28(24,25)16-8-6-14(7-9-16)17(23)26-11-15-12-27-18(20-15)21(5-2)13(3)22/h1,6-9,12,19H,5,10-11H2,2-3H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 421.50 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 55491387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).