ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate

C19H20N2O2S — CID 10382631

IUPACethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C19H20N2O2S/c1-2-23-18(22)16(13-12-14-8-4-3-5-9-14)21-19-20-15-10-6-7-11-17(15)24-19/h3-11,16H,2,12-13H2,1H3,(H,20,21)
InChIKeyNBRVQPCDYCJVCI-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.27
Rot. Bonds7

About ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate

ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate (PubChem CID 10382631) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate
PubChem CID10382631
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Nameethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C19H20N2O2S/c1-2-23-18(22)16(13-12-14-8-4-3-5-9-14)21-19-20-15-10-6-7-11-17(15)24-19/h3-11,16H,2,12-13H2,1H3,(H,20,21)
InChIKeyNBRVQPCDYCJVCI-UHFFFAOYSA-N
XLogP4.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.27
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)-4-phenylbutanoate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate (CID 10382631) is ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)Nc1nc2ccccc2s1.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate?
The InChIKey is NBRVQPCDYCJVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-2-23-18(22)16(13-12-14-8-4-3-5-9-14)21-19-20-15-10-6-7-11-17(15)24-19/h3-11,16H,2,12-13H2,1H3,(H,20,21).
What are the key properties of ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate?
ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate has a molecular weight of 340.45 g/mol, XLogP of 4.27, 7 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)-4-phenylbutanoate is sourced from PubChem (CID 10382631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).