ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate

C17H15NO2S — CID 14762314

IUPACethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15NO2S/c1-2-20-16(19)11-12-7-9-13(10-8-12)17-18-14-5-3-4-6-15(14)21-17/h3-10H,2,11H2,1H3
InChIKeyTZVFXVJWJZMPSP-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.07
Rot. Bonds4

About ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate

ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate (PubChem CID 14762314) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate
PubChem CID14762314
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Nameethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15NO2S/c1-2-20-16(19)11-12-7-9-13(10-8-12)17-18-14-5-3-4-6-15(14)21-17/h3-10H,2,11H2,1H3
InChIKeyTZVFXVJWJZMPSP-UHFFFAOYSA-N
XLogP4.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.07
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
I+--Methyl-2-phenyl-5-benzothiazoleacetic acid
CID 40316
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
1-(1,3-Benzothiazol-2-yl)-2-phenylethanone
CID 2125435
2-(2-Benzothiazolyl)cyclohexanecarboxylic acid
CID 4962064
(2-Phenyl-benzothiazol-5-yl)-acetic acid methyl ester
CID 726463
3-(1,3-Benzothiazol-2-yl)propanoic acid phenacyl ester
CID 2358736
(E)-methyl 4-(2-(benzo[d]thiazol-2-yl)-2-cyanovinyl)benzoate
CID 5734118
(Z)-methyl 4-(2-(benzo[d]thiazol-2(3H)-ylidene)-2-cyanoacetyl)benzoate
CID 135500630
3-[(4,5,7-Trifluorobenzothiazol-2-yl)methyl]phenylacetic acid
CID 9862625
[3-Methyl-5-(4,5,7-trifluoro-benzothiazol-2-ylmethyl)-phenyl]-acetic acid
CID 9906435

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate (CID 14762314) is ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate?
The InChIKey is TZVFXVJWJZMPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-2-20-16(19)11-12-7-9-13(10-8-12)17-18-14-5-3-4-6-15(14)21-17/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate?
ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate has a molecular weight of 297.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-benzothiazol-2-yl)phenyl]acetate is sourced from PubChem (CID 14762314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).