4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

C22H21ClN2O7S2 — CID 161484086

IUPAC4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCCN1C(=O)C(Cl)=C(c2ccccc2)S1(=O)=O.CCN1C(=O)C(O)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C11H10ClNO3S.C11H11NO4S/c1-2-13-11(14)9(12)10(17(13,15)16)8-6-4-3-5-7-8;1-2-12-11(14)9(13)10(17(12,15)16)8-6-4-3-5-7-8/h3-7H,2H2,1H3;3-7,13H,2H2,1H3
InChIKeyWETCNBPOJCOJPH-UHFFFAOYSA-N
MW525.00 g/mol
LogP2.89
Rot. Bonds4

About 4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (PubChem CID 161484086) has the molecular formula C22H21ClN2O7S2 and a molecular weight of 525.00 g/mol. Its IUPAC name is 4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
PubChem CID161484086
Molecular FormulaC22H21ClN2O7S2
Molecular Weight525.00 g/mol
Exact Mass524.05
IUPAC Name4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCCN1C(=O)C(Cl)=C(c2ccccc2)S1(=O)=O.CCN1C(=O)C(O)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C11H10ClNO3S.C11H11NO4S/c1-2-13-11(14)9(12)10(17(13,15)16)8-6-4-3-5-7-8;1-2-12-11(14)9(13)10(17(12,15)16)8-6-4-3-5-7-8/h3-7H,2H2,1H3;3-7,13H,2H2,1H3
InChIKeyWETCNBPOJCOJPH-UHFFFAOYSA-N
XLogP2.89
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.00
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The IUPAC name of 4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (CID 161484086) is 4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.
What is the SMILES notation for 4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The canonical SMILES for 4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is CCN1C(=O)C(Cl)=C(c2ccccc2)S1(=O)=O.CCN1C(=O)C(O)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The InChIKey is WETCNBPOJCOJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3S.C11H11NO4S/c1-2-13-11(14)9(12)10(17(13,15)16)8-6-4-3-5-7-8;1-2-12-11(14)9(13)10(17(12,15)16)8-6-4-3-5-7-8/h3-7H,2H2,1H3;3-7,13H,2H2,1H3.
What are the key properties of 4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one has a molecular weight of 525.00 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is sourced from PubChem (CID 161484086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).