2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide

C21H19ClFN3O4S2 — CID 137375084

IUPAC2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cccc(Cl)c3)cc2s1
InChIInChI=1S/C21H19ClFN3O4S2/c1-32(29,30)19(20(28)24-10-18(27)25-13-5-6-13)21-26-16-9-15(23)14(8-17(16)31-21)11-3-2-4-12(22)7-11/h2-4,7-9,13,19H,5-6,10H2,1H3,(H,24,28)(H,25,27)
InChIKeyTWXTXYMGZGDYCC-UHFFFAOYSA-N
MW495.99 g/mol
LogP3.24
Rot. Bonds7

About 2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide

2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide (PubChem CID 137375084) has the molecular formula C21H19ClFN3O4S2 and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
PubChem CID137375084
Molecular FormulaC21H19ClFN3O4S2
Molecular Weight495.99 g/mol
Exact Mass495.05
IUPAC Name2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cccc(Cl)c3)cc2s1
InChIInChI=1S/C21H19ClFN3O4S2/c1-32(29,30)19(20(28)24-10-18(27)25-13-5-6-13)21-26-16-9-15(23)14(8-17(16)31-21)11-3-2-4-12(22)7-11/h2-4,7-9,13,19H,5-6,10H2,1H3,(H,24,28)(H,25,27)
InChIKeyTWXTXYMGZGDYCC-UHFFFAOYSA-N
XLogP3.24
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide
CID 89963108
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 118226885
2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 118226924
US10173991, Example 57
CID 118226926
US10173991, Example 56
CID 122681886
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 132227197
US10173991, Example 608
CID 137375044
2-[6-(2-fluorophenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89962126
2-[5-(2-fluorophenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89962176
2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 89962258
2-[6-(3-fluoro-2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89962855
2-[6-(3-chlorophenyl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89962995

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide?
The IUPAC name of 2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide (CID 137375084) is 2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide.
What is the SMILES notation for 2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide?
The canonical SMILES for 2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3cccc(Cl)c3)cc2s1.
What is the InChIKey of 2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide?
The InChIKey is TWXTXYMGZGDYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4S2/c1-32(29,30)19(20(28)24-10-18(27)25-13-5-6-13)21-26-16-9-15(23)14(8-17(16)31-21)11-3-2-4-12(22)7-11/h2-4,7-9,13,19H,5-6,10H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide?
2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide has a molecular weight of 495.99 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 137375084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).