2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one

C18H13ClFNO2S2 — CID 135518650

IUPAC2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one
SMILESCCc1ccccc1Sc1c(O)nc(-c2ccc(F)c(Cl)c2)sc1=O
InChIInChI=1S/C18H13ClFNO2S2/c1-2-10-5-3-4-6-14(10)24-15-16(22)21-17(25-18(15)23)11-7-8-13(20)12(19)9-11/h3-9,22H,2H2,1H3
InChIKeyMNYALJCXKRPGBJ-UHFFFAOYSA-N
MW393.89 g/mol
LogP5.38
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one

2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one (PubChem CID 135518650) has the molecular formula C18H13ClFNO2S2 and a molecular weight of 393.89 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one
PubChem CID135518650
Molecular FormulaC18H13ClFNO2S2
Molecular Weight393.89 g/mol
Exact Mass393.01
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one
SMILESCCc1ccccc1Sc1c(O)nc(-c2ccc(F)c(Cl)c2)sc1=O
InChIInChI=1S/C18H13ClFNO2S2/c1-2-10-5-3-4-6-14(10)24-15-16(22)21-17(25-18(15)23)11-7-8-13(20)12(19)9-11/h3-9,22H,2H2,1H3
InChIKeyMNYALJCXKRPGBJ-UHFFFAOYSA-N
XLogP5.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.89
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one (CID 135518650) is 2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one is CCc1ccccc1Sc1c(O)nc(-c2ccc(F)c(Cl)c2)sc1=O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one?
The InChIKey is MNYALJCXKRPGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO2S2/c1-2-10-5-3-4-6-14(10)24-15-16(22)21-17(25-18(15)23)11-7-8-13(20)12(19)9-11/h3-9,22H,2H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one?
2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one has a molecular weight of 393.89 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-(2-ethylphenyl)sulfanyl-4-hydroxy-1,3-thiazin-6-one is sourced from PubChem (CID 135518650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).