[(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate

C14H14ClNO4S — CID 96503615

IUPAC[(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1COCCO1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C14H14ClNO4S/c1-8(20-14(17)11-7-18-4-5-19-11)13-16-10-6-9(15)2-3-12(10)21-13/h2-3,6,8,11H,4-5,7H2,1H3/t8-,11-/m1/s1
InChIKeyUKOJKZJELAUEMV-LDYMZIIASA-N
MW327.79 g/mol
LogP2.97
Rot. Bonds3

About [(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate

[(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate (PubChem CID 96503615) has the molecular formula C14H14ClNO4S and a molecular weight of 327.79 g/mol. Its IUPAC name is [(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate
PubChem CID96503615
Molecular FormulaC14H14ClNO4S
Molecular Weight327.79 g/mol
Exact Mass327.03
IUPAC Name[(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1COCCO1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C14H14ClNO4S/c1-8(20-14(17)11-7-18-4-5-19-11)13-16-10-6-9(15)2-3-12(10)21-13/h2-3,6,8,11H,4-5,7H2,1H3/t8-,11-/m1/s1
InChIKeyUKOJKZJELAUEMV-LDYMZIIASA-N
XLogP2.97
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate?
The IUPAC name of [(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate (CID 96503615) is [(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate.
What is the SMILES notation for [(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate?
The canonical SMILES for [(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate is C[C@@H](OC(=O)[C@H]1COCCO1)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of [(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate?
The InChIKey is UKOJKZJELAUEMV-LDYMZIIASA-N. The full InChI is InChI=1S/C14H14ClNO4S/c1-8(20-14(17)11-7-18-4-5-19-11)13-16-10-6-9(15)2-3-12(10)21-13/h2-3,6,8,11H,4-5,7H2,1H3/t8-,11-/m1/s1.
What are the key properties of [(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate?
[(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate has a molecular weight of 327.79 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl] (2R)-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 96503615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).