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

C15H15N3O3S2 — CID 805875

IUPACethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2)n1
InChIInChI=1S/C15H15N3O3S2/c1-2-21-12(19)8-11-9-23-15(16-11)18-14(22)17-13(20)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,16,17,18,20,22)
InChIKeyNZKFCGVVILYGBE-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.38
Rot. Bonds5

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

ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 805875) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate
PubChem CID805875
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Nameethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2)n1
InChIInChI=1S/C15H15N3O3S2/c1-2-21-12(19)8-11-9-23-15(16-11)18-14(22)17-13(20)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,16,17,18,20,22)
InChIKeyNZKFCGVVILYGBE-UHFFFAOYSA-N
XLogP2.38
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate (CID 805875) is ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is NZKFCGVVILYGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c1-2-21-12(19)8-11-9-23-15(16-11)18-14(22)17-13(20)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,16,17,18,20,22).
What are the key properties of ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 349.44 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 805875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).