5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride

C13H13ClN2O4S2 — CID 53212031

IUPAC5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride
SMILESCCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C13H13ClN2O4S2/c1-3-11(17)15-13-8(2)16-20-10(13)6-4-9-5-7-12(21-9)22(14,18)19/h4-7H,3H2,1-2H3,(H,15,17)/b6-4+
InChIKeyUZBRPFUAFJRQCL-GQCTYLIASA-N
MW360.84 g/mol
LogP3.49
Rot. Bonds5

About 5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride

5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride (PubChem CID 53212031) has the molecular formula C13H13ClN2O4S2 and a molecular weight of 360.84 g/mol. Its IUPAC name is 5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride
PubChem CID53212031
Molecular FormulaC13H13ClN2O4S2
Molecular Weight360.84 g/mol
Exact Mass360.00
IUPAC Name5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride
SMILESCCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C13H13ClN2O4S2/c1-3-11(17)15-13-8(2)16-20-10(13)6-4-9-5-7-12(21-9)22(14,18)19/h4-7H,3H2,1-2H3,(H,15,17)/b6-4+
InChIKeyUZBRPFUAFJRQCL-GQCTYLIASA-N
XLogP3.49
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(E)-2-[4-(cyclopropanecarbonylamino)-3-methyl-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride
CID 53212030
N-[3-methyl-5-[(E)-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethenyl]-1,2-oxazol-4-yl]propanamide
CID 50842648
N-[5-[(E)-2-[5-[(2-chlorophenyl)methylsulfamoyl]thiophen-2-yl]ethenyl]-3-methyl-1,2-oxazol-4-yl]propanamide
CID 50842885
N-[5-[(E)-2-[5-[(4-methoxyphenyl)methylsulfamoyl]thiophen-2-yl]ethenyl]-3-methyl-1,2-oxazol-4-yl]propanamide
CID 50842701
N-[3-methyl-5-[(E)-2-[5-(thiophen-2-ylmethylsulfamoyl)thiophen-2-yl]ethenyl]-1,2-oxazol-4-yl]acetamide
CID 50842759
N-[5-[(E)-2-[5-[(2-chlorophenyl)methylsulfamoyl]thiophen-2-yl]ethenyl]-3-methyl-1,2-oxazol-4-yl]cyclopropanecarboxamide
CID 50842920
N-[3-methyl-5-[(E)-2-[5-[(2-methylphenyl)methylsulfamoyl]thiophen-2-yl]ethenyl]-1,2-oxazol-4-yl]cyclopropanecarboxamide
CID 50842624
N-[3-methyl-5-[(Z)-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethenyl]-1,2-oxazol-4-yl]propanamide
CID 50839020
N-[3-methyl-5-[(E)-2-[5-[(3-methylphenyl)sulfamoyl]thiophen-2-yl]ethenyl]-1,2-oxazol-4-yl]acetamide
CID 50842611
N-[5-[(E)-2-[5-[(2-methoxyphenyl)methylsulfamoyl]thiophen-2-yl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 50842246
N-[5-[(Z)-2-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]propanamide
CID 50839226
N-[5-[(Z)-2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]propanamide
CID 50839324

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride (CID 53212031) is 5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride is CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Cl)s1.
What is the InChIKey of 5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride?
The InChIKey is UZBRPFUAFJRQCL-GQCTYLIASA-N. The full InChI is InChI=1S/C13H13ClN2O4S2/c1-3-11(17)15-13-8(2)16-20-10(13)6-4-9-5-7-12(21-9)22(14,18)19/h4-7H,3H2,1-2H3,(H,15,17)/b6-4+.
What are the key properties of 5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride?
5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride has a molecular weight of 360.84 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[3-methyl-4-(propanoylamino)-1,2-oxazol-5-yl]ethenyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 53212031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).