ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate

C17H20FN3O5S2 — CID 55358566

IUPACethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C17H20FN3O5S2/c1-3-26-16(23)14-11-27-17(19-14)20-15(22)5-4-10-21(2)28(24,25)13-8-6-12(18)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,19,20,22)
InChIKeyZRHSPTPDBXBEKA-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.50
Rot. Bonds9

About ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate (PubChem CID 55358566) has the molecular formula C17H20FN3O5S2 and a molecular weight of 429.50 g/mol. Its IUPAC name is ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate
PubChem CID55358566
Molecular FormulaC17H20FN3O5S2
Molecular Weight429.50 g/mol
Exact Mass429.08
IUPAC Nameethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C17H20FN3O5S2/c1-3-26-16(23)14-11-27-17(19-14)20-15(22)5-4-10-21(2)28(24,25)13-8-6-12(18)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,19,20,22)
InChIKeyZRHSPTPDBXBEKA-UHFFFAOYSA-N
XLogP2.50
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 60551837
ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4290163
ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 3646213
ethyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3997811
ethyl 2-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5180286
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991484
N-(5-fluoro-2-methylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30855362
4-[butyl(methyl)sulfamoyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 5129133
N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 31288135
ethyl 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 51205234
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 43951121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate (CID 55358566) is ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZRHSPTPDBXBEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5S2/c1-3-26-16(23)14-11-27-17(19-14)20-15(22)5-4-10-21(2)28(24,25)13-8-6-12(18)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55358566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).