ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate

C17H16N2O2S — CID 10086878

IUPACethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate
SMILESCCOC(=O)C(Nc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-2-21-16(20)15(12-8-4-3-5-9-12)19-17-18-13-10-6-7-11-14(13)22-17/h3-11,15H,2H2,1H3,(H,18,19)
InChIKeyRXYWYSZTZFGRJL-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.01
Rot. Bonds5

About ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate

ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate (PubChem CID 10086878) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate
PubChem CID10086878
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Nameethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate
SMILESCCOC(=O)C(Nc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-2-21-16(20)15(12-8-4-3-5-9-12)19-17-18-13-10-6-7-11-14(13)22-17/h3-11,15H,2H2,1H3,(H,18,19)
InChIKeyRXYWYSZTZFGRJL-UHFFFAOYSA-N
XLogP4.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate (CID 10086878) is ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate is CCOC(=O)C(Nc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate?
The InChIKey is RXYWYSZTZFGRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-21-16(20)15(12-8-4-3-5-9-12)19-17-18-13-10-6-7-11-14(13)22-17/h3-11,15H,2H2,1H3,(H,18,19).
What are the key properties of ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate?
ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate has a molecular weight of 312.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate is sourced from PubChem (CID 10086878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).