methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate

C16H13NO2S — CID 726463

IUPACmethyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
SMILESCOC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1
InChIInChI=1S/C16H13NO2S/c1-19-15(18)10-11-7-8-14-13(9-11)17-16(20-14)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyKLWWLRRDDYPSEM-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.68
Rot. Bonds3

About methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate

methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate (PubChem CID 726463) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
PubChem CID726463
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Namemethyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
SMILESCOC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1
InChIInChI=1S/C16H13NO2S/c1-19-15(18)10-11-7-8-14-13(9-11)17-16(20-14)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyKLWWLRRDDYPSEM-UHFFFAOYSA-N
XLogP3.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Benzothiazoleacetic acid, 2-phenyl-, ethyl ester
CID 39508
2-Phenyl-5-benzothiazoleacetic acid
CID 37534
2-Phenyl-1,3-benzothiazole-6-carboxylic acid
CID 620459
I+--Methyl-2-phenyl-5-benzothiazoleacetic acid
CID 40316
Methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 661084
2-(2-Phenyl-1,3-benzothiazol-5-yl)acetamide
CID 726461
3-(1,3-Benzothiazol-2-yl)propanoic acid phenacyl ester
CID 2358736
Ethyl [4-(1,3-benzothiazol-2-yl)phenyl]acetate
CID 14762314
5-Benzothiazoleacetic acid, 2-(4-dimethylaminophenyl)-
CID 37533
5-Benzothiazoleacetic acid, 2-(4-chlorophenyl)-
CID 37538
6-Benzothiazoleacetic acid, 2-phenyl-
CID 37535
Benzothiazole, 5-acetyl-2-phenyl-
CID 37775

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate?
The IUPAC name of methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate (CID 726463) is methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate?
The canonical SMILES for methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate is COC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1.
What is the InChIKey of methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate?
The InChIKey is KLWWLRRDDYPSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-19-15(18)10-11-7-8-14-13(9-11)17-16(20-14)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate?
methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate has a molecular weight of 283.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate is sourced from PubChem (CID 726463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).