2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate

C15H19N3O5S4 — CID 42634014

IUPAC2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate
SMILESCSc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC(C)=O)s2)nc1C
InChIInChI=1S/C15H19N3O5S4/c1-8-7-12(25-11(8)5-6-23-10(3)19)27(21,22)18-14(20)17-15-16-9(2)13(24-4)26-15/h7H,5-6H2,1-4H3,(H2,16,17,18,20)
InChIKeyDRZLGKQGNCGGQA-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.16
Rot. Bonds7

About 2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate

2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate (PubChem CID 42634014) has the molecular formula C15H19N3O5S4 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate
PubChem CID42634014
Molecular FormulaC15H19N3O5S4
Molecular Weight449.60 g/mol
Exact Mass449.02
IUPAC Name2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate
SMILESCSc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC(C)=O)s2)nc1C
InChIInChI=1S/C15H19N3O5S4/c1-8-7-12(25-11(8)5-6-23-10(3)19)27(21,22)18-14(20)17-15-16-9(2)13(24-4)26-15/h7H,5-6H2,1-4H3,(H2,16,17,18,20)
InChIKeyDRZLGKQGNCGGQA-UHFFFAOYSA-N
XLogP3.16
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate?
The IUPAC name of 2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate (CID 42634014) is 2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate.
What is the SMILES notation for 2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate?
The canonical SMILES for 2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate is CSc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC(C)=O)s2)nc1C.
What is the InChIKey of 2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate?
The InChIKey is DRZLGKQGNCGGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S4/c1-8-7-12(25-11(8)5-6-23-10(3)19)27(21,22)18-14(20)17-15-16-9(2)13(24-4)26-15/h7H,5-6H2,1-4H3,(H2,16,17,18,20).
What are the key properties of 2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate?
2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate has a molecular weight of 449.60 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]thiophen-2-yl]ethyl acetate is sourced from PubChem (CID 42634014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).