[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate

C17H20ClN3O5S2 — CID 55321574

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cs1
InChIInChI=1S/C17H20ClN3O5S2/c1-5-21(11(2)22)17-19-12(10-27-17)9-26-16(23)14-8-13(6-7-15(14)18)28(24,25)20(3)4/h6-8,10H,5,9H2,1-4H3
InChIKeyHVELYMFKXBEPJJ-UHFFFAOYSA-N
MW445.95 g/mol
LogP2.78
Rot. Bonds7

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 55321574) has the molecular formula C17H20ClN3O5S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID55321574
Molecular FormulaC17H20ClN3O5S2
Molecular Weight445.95 g/mol
Exact Mass445.05
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cs1
InChIInChI=1S/C17H20ClN3O5S2/c1-5-21(11(2)22)17-19-12(10-27-17)9-26-16(23)14-8-13(6-7-15(14)18)28(24,25)20(3)4/h6-8,10H,5,9H2,1-4H3
InChIKeyHVELYMFKXBEPJJ-UHFFFAOYSA-N
XLogP2.78
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 31273220
[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 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 55356698
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55315496
(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7725960
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate
CID 31201180
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 4986960
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate
CID 42983321
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 55323218
[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 9,10-dioxoanthracene-1-carboxylate
CID 55313515
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate
CID 55491387

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 55321574) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate is CCN(C(C)=O)c1nc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is HVELYMFKXBEPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S2/c1-5-21(11(2)22)17-19-12(10-27-17)9-26-16(23)14-8-13(6-7-15(14)18)28(24,25)20(3)4/h6-8,10H,5,9H2,1-4H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 445.95 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 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 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 55321574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).