1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate

C19H17NO4S — CID 7854998

IUPAC1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H17NO4S/c1-2-16(21)13-7-9-14(10-8-13)23-12-19(22)24-11-18-20-15-5-3-4-6-17(15)25-18/h3-10H,2,11-12H2,1H3
InChIKeyMPWVFSHWVZPXKS-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.01
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate

1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate (PubChem CID 7854998) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate
PubChem CID7854998
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H17NO4S/c1-2-16(21)13-7-9-14(10-8-13)23-12-19(22)24-11-18-20-15-5-3-4-6-17(15)25-18/h3-10H,2,11-12H2,1H3
InChIKeyMPWVFSHWVZPXKS-UHFFFAOYSA-N
XLogP4.01
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
CID 78822419
1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate
CID 30805452
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate
CID 8919415
2-(1,3-benzothiazol-2-ylmethoxy)-N'-[2-(4-ethylphenoxy)acetyl]acetohydrazide
CID 9324359
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
4-(2-amino-2-oxoethoxy)-N-(1,3-benzothiazol-2-ylmethyl)benzamide
CID 24543302
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
3-methylbutyl 2-(4-propanoylphenoxy)acetate
CID 86914486
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate (CID 7854998) is 1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate?
The InChIKey is MPWVFSHWVZPXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-2-16(21)13-7-9-14(10-8-13)23-12-19(22)24-11-18-20-15-5-3-4-6-17(15)25-18/h3-10H,2,11-12H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate?
1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate has a molecular weight of 355.42 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 7854998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).