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

C18H23N3O6S2 — CID 55312604

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cs1
InChIInChI=1S/C18H23N3O6S2/c1-6-21(12(2)22)18-19-14(11-28-18)10-27-17(23)13-7-8-15(26-5)16(9-13)29(24,25)20(3)4/h7-9,11H,6,10H2,1-5H3
InChIKeyMDZHYVXXXMPWSC-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.13
Rot. Bonds8

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

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate (PubChem CID 55312604) has the molecular formula C18H23N3O6S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
PubChem CID55312604
Molecular FormulaC18H23N3O6S2
Molecular Weight441.53 g/mol
Exact Mass441.10
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cs1
InChIInChI=1S/C18H23N3O6S2/c1-6-21(12(2)22)18-19-14(11-28-18)10-27-17(23)13-7-8-15(26-5)16(9-13)29(24,25)20(3)4/h7-9,11H,6,10H2,1-5H3
InChIKeyMDZHYVXXXMPWSC-UHFFFAOYSA-N
XLogP2.13
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[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 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 55356698
[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 4-(methylsulfonylmethyl)benzoate
CID 55310607
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55315496
(4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973287
(2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 35454192
(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate
CID 55491387
[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 2-(2-methoxyphenoxy)acetate
CID 31204519

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate (CID 55312604) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate is CCN(C(C)=O)c1nc(COC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is MDZHYVXXXMPWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S2/c1-6-21(12(2)22)18-19-14(11-28-18)10-27-17(23)13-7-8-15(26-5)16(9-13)29(24,25)20(3)4/h7-9,11H,6,10H2,1-5H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 441.53 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 55312604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).