1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate

C14H11NO2S2 — CID 2401453

IUPAC1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCc1nc2ccccc2s1
InChIInChI=1S/C14H11NO2S2/c16-14(7-10-5-6-18-9-10)17-8-13-15-11-3-1-2-4-12(11)19-13/h1-6,9H,7-8H2
InChIKeyWCVFYYCVLVXKKC-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.64
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate

1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate (PubChem CID 2401453) has the molecular formula C14H11NO2S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate
PubChem CID2401453
Molecular FormulaC14H11NO2S2
Molecular Weight289.38 g/mol
Exact Mass289.02
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCc1nc2ccccc2s1
InChIInChI=1S/C14H11NO2S2/c16-14(7-10-5-6-18-9-10)17-8-13-15-11-3-1-2-4-12(11)19-13/h1-6,9H,7-8H2
InChIKeyWCVFYYCVLVXKKC-UHFFFAOYSA-N
XLogP3.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate (CID 2401453) is 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate is O=C(Cc1ccsc1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate?
The InChIKey is WCVFYYCVLVXKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S2/c16-14(7-10-5-6-18-9-10)17-8-13-15-11-3-1-2-4-12(11)19-13/h1-6,9H,7-8H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate?
1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate has a molecular weight of 289.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-ylacetate is sourced from PubChem (CID 2401453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).