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

C13H18N2O3S — CID 25208413

IUPACethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate
SMILESCCOC(=O)CCC(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C13H18N2O3S/c1-2-18-12(17)8-7-11(16)15-13-14-9-5-3-4-6-10(9)19-13/h2-8H2,1H3,(H,14,15,16)
InChIKeyDAGVHESRBXBYMM-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.30
Rot. Bonds5

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

ethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate (PubChem CID 25208413) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is ethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate
PubChem CID25208413
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Nameethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate
SMILESCCOC(=O)CCC(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C13H18N2O3S/c1-2-18-12(17)8-7-11(16)15-13-14-9-5-3-4-6-10(9)19-13/h2-8H2,1H3,(H,14,15,16)
InChIKeyDAGVHESRBXBYMM-UHFFFAOYSA-N
XLogP2.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate?
The IUPAC name of ethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate (CID 25208413) is ethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate is CCOC(=O)CCC(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of ethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate?
The InChIKey is DAGVHESRBXBYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-2-18-12(17)8-7-11(16)15-13-14-9-5-3-4-6-10(9)19-13/h2-8H2,1H3,(H,14,15,16).
What are the key properties of ethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate?
ethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate has a molecular weight of 282.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoate is sourced from PubChem (CID 25208413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).