2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one

C13H13Cl2NO3S — CID 68661625

IUPAC2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one
SMILESCCCCN1C(=O)C(Cl)=C(c2cccc(Cl)c2)S1(=O)=O
InChIInChI=1S/C13H13Cl2NO3S/c1-2-3-7-16-13(17)11(15)12(20(16,18)19)9-5-4-6-10(14)8-9/h4-6,8H,2-3,7H2,1H3
InChIKeyHDPWKPFKGXILPY-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.22
Rot. Bonds4

About 2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one

2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one (PubChem CID 68661625) has the molecular formula C13H13Cl2NO3S and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one
PubChem CID68661625
Molecular FormulaC13H13Cl2NO3S
Molecular Weight334.22 g/mol
Exact Mass333.00
IUPAC Name2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one
SMILESCCCCN1C(=O)C(Cl)=C(c2cccc(Cl)c2)S1(=O)=O
InChIInChI=1S/C13H13Cl2NO3S/c1-2-3-7-16-13(17)11(15)12(20(16,18)19)9-5-4-6-10(14)8-9/h4-6,8H,2-3,7H2,1H3
InChIKeyHDPWKPFKGXILPY-UHFFFAOYSA-N
XLogP3.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one?
The IUPAC name of 2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one (CID 68661625) is 2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one.
What is the SMILES notation for 2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one?
The canonical SMILES for 2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one is CCCCN1C(=O)C(Cl)=C(c2cccc(Cl)c2)S1(=O)=O.
What is the InChIKey of 2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one?
The InChIKey is HDPWKPFKGXILPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3S/c1-2-3-7-16-13(17)11(15)12(20(16,18)19)9-5-4-6-10(14)8-9/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one?
2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one has a molecular weight of 334.22 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-5-(3-chlorophenyl)-1,1-dioxo-1,2-thiazol-3-one is sourced from PubChem (CID 68661625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).