5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one

C14H13ClN2O2S — CID 2863080

IUPAC5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one
SMILESCC1(c2csc(Nc3ccccc3Cl)n2)CCC(=O)O1
InChIInChI=1S/C14H13ClN2O2S/c1-14(7-6-12(18)19-14)11-8-20-13(17-11)16-10-5-3-2-4-9(10)15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyBEHUNBYHIYIKNL-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.09
Rot. Bonds3

About 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one

5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one (PubChem CID 2863080) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one
PubChem CID2863080
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one
SMILESCC1(c2csc(Nc3ccccc3Cl)n2)CCC(=O)O1
InChIInChI=1S/C14H13ClN2O2S/c1-14(7-6-12(18)19-14)11-8-20-13(17-11)16-10-5-3-2-4-9(10)15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyBEHUNBYHIYIKNL-UHFFFAOYSA-N
XLogP4.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one?
The IUPAC name of 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one (CID 2863080) is 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one.
What is the SMILES notation for 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one?
The canonical SMILES for 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one is CC1(c2csc(Nc3ccccc3Cl)n2)CCC(=O)O1.
What is the InChIKey of 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one?
The InChIKey is BEHUNBYHIYIKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-14(7-6-12(18)19-14)11-8-20-13(17-11)16-10-5-3-2-4-9(10)15/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one?
5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one has a molecular weight of 308.79 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 2863080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).