[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

C18H20ClN3O6S2 — CID 55311352

IUPAC[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCc1csc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)n1
InChIInChI=1S/C18H20ClN3O6S2/c1-11-10-29-18(21-11)22-16(23)9-28-17(24)12-4-5-14(19)15(7-12)30(25,26)20-8-13-3-2-6-27-13/h4-5,7,10,13,20H,2-3,6,8-9H2,1H3,(H,21,22,23)
InChIKeyGYPNPGCFWJGVMJ-UHFFFAOYSA-N
MW473.96 g/mol
LogP2.36
Rot. Bonds8

About [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 55311352) has the molecular formula C18H20ClN3O6S2 and a molecular weight of 473.96 g/mol. Its IUPAC name is [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID55311352
Molecular FormulaC18H20ClN3O6S2
Molecular Weight473.96 g/mol
Exact Mass473.05
IUPAC Name[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCc1csc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)n1
InChIInChI=1S/C18H20ClN3O6S2/c1-11-10-29-18(21-11)22-16(23)9-28-17(24)12-4-5-14(19)15(7-12)30(25,26)20-8-13-3-2-6-27-13/h4-5,7,10,13,20H,2-3,6,8-9H2,1H3,(H,21,22,23)
InChIKeyGYPNPGCFWJGVMJ-UHFFFAOYSA-N
XLogP2.36
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42979910
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CID 55313713
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46607854
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 42902278
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55485533
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42990518
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46787811
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-(1,3-thiazol-2-yl)benzamide
CID 18291900
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 40917313
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 16600981

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 55311352) is [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is Cc1csc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)n1.
What is the InChIKey of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is GYPNPGCFWJGVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O6S2/c1-11-10-29-18(21-11)22-16(23)9-28-17(24)12-4-5-14(19)15(7-12)30(25,26)20-8-13-3-2-6-27-13/h4-5,7,10,13,20H,2-3,6,8-9H2,1H3,(H,21,22,23).
What are the key properties of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 473.96 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 55311352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).