1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate

C17H14N2O3S — CID 4685252

IUPAC1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate
SMILESO=C(CNC(=O)c1ccccc1)OCc1nc2ccccc2s1
InChIInChI=1S/C17H14N2O3S/c20-16(10-18-17(21)12-6-2-1-3-7-12)22-11-15-19-13-8-4-5-9-14(13)23-15/h1-9H,10-11H2,(H,18,21)
InChIKeyADEGYCMENVCPCJ-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.77
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate

1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate (PubChem CID 4685252) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate
PubChem CID4685252
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate
SMILESO=C(CNC(=O)c1ccccc1)OCc1nc2ccccc2s1
InChIInChI=1S/C17H14N2O3S/c20-16(10-18-17(21)12-6-2-1-3-7-12)22-11-15-19-13-8-4-5-9-14(13)23-15/h1-9H,10-11H2,(H,18,21)
InChIKeyADEGYCMENVCPCJ-UHFFFAOYSA-N
XLogP2.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate (CID 4685252) is 1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate is O=C(CNC(=O)c1ccccc1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate?
The InChIKey is ADEGYCMENVCPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-16(10-18-17(21)12-6-2-1-3-7-12)22-11-15-19-13-8-4-5-9-14(13)23-15/h1-9H,10-11H2,(H,18,21).
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate?
1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate has a molecular weight of 326.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-benzamidoacetate is sourced from PubChem (CID 4685252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).