2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

C13H14ClNO3S — CID 67242627

IUPAC2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(Cl)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C13H14ClNO3S/c1-13(2,3)15-12(16)10(14)11(19(15,17)18)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyCTUGQRZCOJGEAY-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.56
Rot. Bonds1

About 2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (PubChem CID 67242627) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
PubChem CID67242627
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(Cl)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C13H14ClNO3S/c1-13(2,3)15-12(16)10(14)11(19(15,17)18)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyCTUGQRZCOJGEAY-UHFFFAOYSA-N
XLogP2.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (CID 67242627) is 2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is CC(C)(C)N1C(=O)C(Cl)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The InChIKey is CTUGQRZCOJGEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-13(2,3)15-12(16)10(14)11(19(15,17)18)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one has a molecular weight of 299.78 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is sourced from PubChem (CID 67242627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).