1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate

C13H9NO2S2 — CID 1243333

IUPAC1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1cccs1
InChIInChI=1S/C13H9NO2S2/c15-13(11-6-3-7-17-11)16-8-12-14-9-4-1-2-5-10(9)18-12/h1-7H,8H2
InChIKeyRSQVWMYGKZSWDB-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.71
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate

1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate (PubChem CID 1243333) has the molecular formula C13H9NO2S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
PubChem CID1243333
Molecular FormulaC13H9NO2S2
Molecular Weight275.35 g/mol
Exact Mass275.01
IUPAC Name1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1cccs1
InChIInChI=1S/C13H9NO2S2/c15-13(11-6-3-7-17-11)16-8-12-14-9-4-1-2-5-10(9)18-12/h1-7H,8H2
InChIKeyRSQVWMYGKZSWDB-UHFFFAOYSA-N
XLogP3.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
N-(1,3-benzothiazol-2-ylmethyl)thiophene-2-carboxamide
CID 18110672
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl thiophene-2-carboxylate
CID 18932243
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 40766094
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 2325189
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate (CID 1243333) is 1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate is O=C(OCc1nc2ccccc2s1)c1cccs1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate?
The InChIKey is RSQVWMYGKZSWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S2/c15-13(11-6-3-7-17-11)16-8-12-14-9-4-1-2-5-10(9)18-12/h1-7H,8H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate?
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.71, 3 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 thiophene-2-carboxylate is sourced from PubChem (CID 1243333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).