methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate

C21H19FN2O5S2 — CID 41274445

IUPACmethyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H19FN2O5S2/c1-29-20(26)15-6-4-14(5-7-15)18-13-30-21(23-18)24-19(25)3-2-12-31(27,28)17-10-8-16(22)9-11-17/h4-11,13H,2-3,12H2,1H3,(H,23,24,25)
InChIKeyHSZATTNLHKENBQ-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.93
Rot. Bonds8

About methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate

methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate (PubChem CID 41274445) has the molecular formula C21H19FN2O5S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate
PubChem CID41274445
Molecular FormulaC21H19FN2O5S2
Molecular Weight462.52 g/mol
Exact Mass462.07
IUPAC Namemethyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H19FN2O5S2/c1-29-20(26)15-6-4-14(5-7-15)18-13-30-21(23-18)24-19(25)3-2-12-31(27,28)17-10-8-16(22)9-11-17/h4-11,13H,2-3,12H2,1H3,(H,23,24,25)
InChIKeyHSZATTNLHKENBQ-UHFFFAOYSA-N
XLogP3.93
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate with MolForge

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)butanamide
CID 41087352
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41273735
methyl 4-[2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-1,3-thiazol-4-yl]benzoate
CID 121044368
4-(benzenesulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 41273043
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
4-(4-chlorophenyl)sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 41274662
4-(4-methylphenyl)sulfonyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]butanamide
CID 41273352
2-(4-fluorophenyl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7544713
N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 44916393
methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate
CID 146190126
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylbutanamide
CID 41273340
methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753653

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate (CID 41274445) is methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate is COC(=O)c1ccc(-c2csc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is HSZATTNLHKENBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S2/c1-29-20(26)15-6-4-14(5-7-15)18-13-30-21(23-18)24-19(25)3-2-12-31(27,28)17-10-8-16(22)9-11-17/h4-11,13H,2-3,12H2,1H3,(H,23,24,25).
What are the key properties of methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate?
methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 462.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 41274445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).