ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate

C8H10N2O3S2 — CID 155563443

IUPACethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate
SMILESCCOC(=O)Sc1cnc(NC(C)=O)s1
InChIInChI=1S/C8H10N2O3S2/c1-3-13-8(12)15-6-4-9-7(14-6)10-5(2)11/h4H,3H2,1-2H3,(H,9,10,11)
InChIKeyHKTJWTUXBUULTK-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.35
Rot. Bonds3

About ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate

ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate (PubChem CID 155563443) has the molecular formula C8H10N2O3S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate.

Molecular Properties

Compound Nameethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate
PubChem CID155563443
Molecular FormulaC8H10N2O3S2
Molecular Weight246.31 g/mol
Exact Mass246.01
IUPAC Nameethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate
SMILESCCOC(=O)Sc1cnc(NC(C)=O)s1
InChIInChI=1S/C8H10N2O3S2/c1-3-13-8(12)15-6-4-9-7(14-6)10-5(2)11/h4H,3H2,1-2H3,(H,9,10,11)
InChIKeyHKTJWTUXBUULTK-UHFFFAOYSA-N
XLogP2.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate?
The IUPAC name of ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate (CID 155563443) is ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate.
What is the SMILES notation for ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate?
The canonical SMILES for ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate is CCOC(=O)Sc1cnc(NC(C)=O)s1.
What is the InChIKey of ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate?
The InChIKey is HKTJWTUXBUULTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S2/c1-3-13-8(12)15-6-4-9-7(14-6)10-5(2)11/h4H,3H2,1-2H3,(H,9,10,11).
What are the key properties of ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate?
ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate has a molecular weight of 246.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2-acetamido-1,3-thiazol-5-yl)sulfanylformate is sourced from PubChem (CID 155563443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).