ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate

C11H14N2O3S — CID 2930999

IUPACethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate
SMILESCCOC(=O)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C11H14N2O3S/c1-2-16-10(15)9(14)13-11-12-7-5-3-4-6-8(7)17-11/h2-6H2,1H3,(H,12,13,14)
InChIKeyMKSHIHVQDMFSPR-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.52
Rot. Bonds2

About ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate

ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate (PubChem CID 2930999) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate
PubChem CID2930999
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Nameethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate
SMILESCCOC(=O)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C11H14N2O3S/c1-2-16-10(15)9(14)13-11-12-7-5-3-4-6-8(7)17-11/h2-6H2,1H3,(H,12,13,14)
InChIKeyMKSHIHVQDMFSPR-UHFFFAOYSA-N
XLogP1.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate?
The IUPAC name of ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate (CID 2930999) is ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate?
The canonical SMILES for ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate is CCOC(=O)C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate?
The InChIKey is MKSHIHVQDMFSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-16-10(15)9(14)13-11-12-7-5-3-4-6-8(7)17-11/h2-6H2,1H3,(H,12,13,14).
What are the key properties of ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate?
ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate has a molecular weight of 254.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)acetate is sourced from PubChem (CID 2930999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).