1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate

C15H11N5O2S2 — CID 8677714

IUPAC1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate
SMILESO=C(Cn1nnc(-c2ccsc2)n1)OCc1nc2ccccc2s1
InChIInChI=1S/C15H11N5O2S2/c21-14(7-20-18-15(17-19-20)10-5-6-23-9-10)22-8-13-16-11-3-1-2-4-12(11)24-13/h1-6,9H,7-8H2
InChIKeyPPDQHWUUZPLFDO-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.75
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate

1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate (PubChem CID 8677714) has the molecular formula C15H11N5O2S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate
PubChem CID8677714
Molecular FormulaC15H11N5O2S2
Molecular Weight357.42 g/mol
Exact Mass357.04
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate
SMILESO=C(Cn1nnc(-c2ccsc2)n1)OCc1nc2ccccc2s1
InChIInChI=1S/C15H11N5O2S2/c21-14(7-20-18-15(17-19-20)10-5-6-23-9-10)22-8-13-16-11-3-1-2-4-12(11)24-13/h1-6,9H,7-8H2
InChIKeyPPDQHWUUZPLFDO-UHFFFAOYSA-N
XLogP2.75
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677789
(3,4-dichlorophenyl)methyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677471
1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 40766094
N-methoxy-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 60709492
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
CID 7703664
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677773
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8678039
[2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677593
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677564
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate (CID 8677714) is 1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate is O=C(Cn1nnc(-c2ccsc2)n1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The InChIKey is PPDQHWUUZPLFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O2S2/c21-14(7-20-18-15(17-19-20)10-5-6-23-9-10)22-8-13-16-11-3-1-2-4-12(11)24-13/h1-6,9H,7-8H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate has a molecular weight of 357.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate is sourced from PubChem (CID 8677714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).