benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate

C16H14N2O2S — CID 7060490

IUPACbenzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate
SMILES[H]/N=c1\sc2ccccc2n1CC(=O)OCc1ccccc1
InChIInChI=1S/C16H14N2O2S/c17-16-18(13-8-4-5-9-14(13)21-16)10-15(19)20-11-12-6-2-1-3-7-12/h1-9,17H,10-11H2/b17-16-
InChIKeyYQFQWTCQOKPUOQ-MSUUIHNZSA-N
MW298.37 g/mol
LogP2.93
Rot. Bonds4

About benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate

benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate (PubChem CID 7060490) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate
PubChem CID7060490
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Namebenzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate
SMILES[H]/N=c1\sc2ccccc2n1CC(=O)OCc1ccccc1
InChIInChI=1S/C16H14N2O2S/c17-16-18(13-8-4-5-9-14(13)21-16)10-15(19)20-11-12-6-2-1-3-7-12/h1-9,17H,10-11H2/b17-16-
InChIKeyYQFQWTCQOKPUOQ-MSUUIHNZSA-N
XLogP2.93
TPSA55.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate (CID 7060490) is benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate is [H]/N=c1\sc2ccccc2n1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate?
The InChIKey is YQFQWTCQOKPUOQ-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H14N2O2S/c17-16-18(13-8-4-5-9-14(13)21-16)10-15(19)20-11-12-6-2-1-3-7-12/h1-9,17H,10-11H2/b17-16-.
What are the key properties of benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate?
benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate has a molecular weight of 298.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-imino-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 7060490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).