5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole

C20H14Cl3FN2O4S4 — CID 161414276

IUPAC5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole
SMILESO=S(=O)(Cc1ccccc1Cl)c1ncc(Cl)s1.O=S(=O)(Cc1ccccc1F)c1ncc(Cl)s1
InChIInChI=1S/C10H7Cl2NO2S2.C10H7ClFNO2S2/c11-8-4-2-1-3-7(8)6-17(14,15)10-13-5-9(12)16-10;11-9-5-13-10(16-9)17(14,15)6-7-3-1-2-4-8(7)12/h2*1-5H,6H2
InChIKeyVVWHLWLNQUGDDW-UHFFFAOYSA-N
MW599.97 g/mol
LogP6.33
Rot. Bonds6

About 5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole

5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole (PubChem CID 161414276) has the molecular formula C20H14Cl3FN2O4S4 and a molecular weight of 599.97 g/mol. Its IUPAC name is 5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole
PubChem CID161414276
Molecular FormulaC20H14Cl3FN2O4S4
Molecular Weight599.97 g/mol
Exact Mass597.89
IUPAC Name5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole
SMILESO=S(=O)(Cc1ccccc1Cl)c1ncc(Cl)s1.O=S(=O)(Cc1ccccc1F)c1ncc(Cl)s1
InChIInChI=1S/C10H7Cl2NO2S2.C10H7ClFNO2S2/c11-8-4-2-1-3-7(8)6-17(14,15)10-13-5-9(12)16-10;11-9-5-13-10(16-9)17(14,15)6-7-3-1-2-4-8(7)12/h2*1-5H,6H2
InChIKeyVVWHLWLNQUGDDW-UHFFFAOYSA-N
XLogP6.33
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.97
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole?
The IUPAC name of 5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole (CID 161414276) is 5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole?
The canonical SMILES for 5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole is O=S(=O)(Cc1ccccc1Cl)c1ncc(Cl)s1.O=S(=O)(Cc1ccccc1F)c1ncc(Cl)s1.
What is the InChIKey of 5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole?
The InChIKey is VVWHLWLNQUGDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO2S2.C10H7ClFNO2S2/c11-8-4-2-1-3-7(8)6-17(14,15)10-13-5-9(12)16-10;11-9-5-13-10(16-9)17(14,15)6-7-3-1-2-4-8(7)12/h2*1-5H,6H2.
What are the key properties of 5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole?
5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole has a molecular weight of 599.97 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-chlorophenyl)methylsulfonyl]-1,3-thiazole;5-chloro-2-[(2-fluorophenyl)methylsulfonyl]-1,3-thiazole is sourced from PubChem (CID 161414276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).