(2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

C16H11NO4S2 — CID 2997660

IUPAC(2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(OC1CCOC1=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C16H11NO4S2/c18-15-10(7-8-20-15)21-16(19)13-6-5-12(22-13)14-17-9-3-1-2-4-11(9)23-14/h1-6,10H,7-8H2
InChIKeyAKUDASUHMBZVPZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.50
Rot. Bonds3

About (2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

(2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 2997660) has the molecular formula C16H11NO4S2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID2997660
Molecular FormulaC16H11NO4S2
Molecular Weight345.40 g/mol
Exact Mass345.01
IUPAC Name(2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(OC1CCOC1=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C16H11NO4S2/c18-15-10(7-8-20-15)21-16(19)13-6-5-12(22-13)14-17-9-3-1-2-4-11(9)23-14/h1-6,10H,7-8H2
InChIKeyAKUDASUHMBZVPZ-UHFFFAOYSA-N
XLogP3.50
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of (2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 2997660) is (2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for (2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for (2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is O=C(OC1CCOC1=O)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of (2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is AKUDASUHMBZVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S2/c18-15-10(7-8-20-15)21-16(19)13-6-5-12(22-13)14-17-9-3-1-2-4-11(9)23-14/h1-6,10H,7-8H2.
What are the key properties of (2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
(2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2997660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).