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

C23H23FN4O5S2 — CID 137374966

IUPAC2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
SMILESCC(=O)Nc1cccc(-c2cc3nc(C(C(=O)NCC(=O)NC4CC4)S(C)(=O)=O)sc3cc2F)c1
InChIInChI=1S/C23H23FN4O5S2/c1-12(29)26-15-5-3-4-13(8-15)16-9-18-19(10-17(16)24)34-23(28-18)21(35(2,32)33)22(31)25-11-20(30)27-14-6-7-14/h3-5,8-10,14,21H,6-7,11H2,1-2H3,(H,25,31)(H,26,29)(H,27,30)
InChIKeyILWFGSLXQIXMCM-UHFFFAOYSA-N
MW518.59 g/mol
LogP2.54
Rot. Bonds8

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

2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide (PubChem CID 137374966) has the molecular formula C23H23FN4O5S2 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
PubChem CID137374966
Molecular FormulaC23H23FN4O5S2
Molecular Weight518.59 g/mol
Exact Mass518.11
IUPAC Name2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide
SMILESCC(=O)Nc1cccc(-c2cc3nc(C(C(=O)NCC(=O)NC4CC4)S(C)(=O)=O)sc3cc2F)c1
InChIInChI=1S/C23H23FN4O5S2/c1-12(29)26-15-5-3-4-13(8-15)16-9-18-19(10-17(16)24)34-23(28-18)21(35(2,32)33)22(31)25-11-20(30)27-14-6-7-14/h3-5,8-10,14,21H,6-7,11H2,1-2H3,(H,25,31)(H,26,29)(H,27,30)
InChIKeyILWFGSLXQIXMCM-UHFFFAOYSA-N
XLogP2.54
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide with MolForge

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Related Compounds

Ms-QFR-Kbt
CID 135169285
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(3S)-2-oxo-3-(phenylmethanesulfonamido)azepan-1-yl]acetamide
CID 11410953
(2R)-N-[(1S)-1-{[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamoyl}-2-phenylethyl]-3-phenyl-2-(phenylmethane)sulfonamidopropanamide
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2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89961969
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CID 1001148
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-ethanesulfonamido-3-phenylpropanoyl]pyrrolidine-2-carboxamide
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2-Ketobenzothiazole 76
CID 23646615
N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[2-(1,3-benzothiazol-6-yl)phenyl]sulfonyl-2,2-dimethylpropanamide
CID 155557380
N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
CID 56832511
N-[(3S,4R)-3-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
CID 70687332
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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide?
The IUPAC name of 2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide (CID 137374966) is 2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide.
What is the SMILES notation for 2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide?
The canonical SMILES for 2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide is CC(=O)Nc1cccc(-c2cc3nc(C(C(=O)NCC(=O)NC4CC4)S(C)(=O)=O)sc3cc2F)c1.
What is the InChIKey of 2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide?
The InChIKey is ILWFGSLXQIXMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5S2/c1-12(29)26-15-5-3-4-13(8-15)16-9-18-19(10-17(16)24)34-23(28-18)21(35(2,32)33)22(31)25-11-20(30)27-14-6-7-14/h3-5,8-10,14,21H,6-7,11H2,1-2H3,(H,25,31)(H,26,29)(H,27,30).
What are the key properties of 2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide?
2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide has a molecular weight of 518.59 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-acetamidophenyl)-6-fluoro-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 137374966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).