ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate

C13H13N3O3S3 — CID 2254932

IUPACethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2cccs2)n1
InChIInChI=1S/C13H13N3O3S3/c1-2-19-10(17)6-8-7-22-13(14-8)16-12(20)15-11(18)9-4-3-5-21-9/h3-5,7H,2,6H2,1H3,(H2,14,15,16,18,20)
InChIKeyADXCSUCXFLIQGQ-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.44
Rot. Bonds5

About ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 2254932) has the molecular formula C13H13N3O3S3 and a molecular weight of 355.47 g/mol. Its IUPAC name is ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate
PubChem CID2254932
Molecular FormulaC13H13N3O3S3
Molecular Weight355.47 g/mol
Exact Mass355.01
IUPAC Nameethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2cccs2)n1
InChIInChI=1S/C13H13N3O3S3/c1-2-19-10(17)6-8-7-22-13(14-8)16-12(20)15-11(18)9-4-3-5-21-9/h3-5,7H,2,6H2,1H3,(H2,14,15,16,18,20)
InChIKeyADXCSUCXFLIQGQ-UHFFFAOYSA-N
XLogP2.44
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate (CID 2254932) is ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cccs2)n1.
What is the InChIKey of ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is ADXCSUCXFLIQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S3/c1-2-19-10(17)6-8-7-22-13(14-8)16-12(20)15-11(18)9-4-3-5-21-9/h3-5,7H,2,6H2,1H3,(H2,14,15,16,18,20).
What are the key properties of ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 355.47 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2254932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).