3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one

C16H9Cl2FN2OS2 — CID 71521914

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2c(F)cccc2Cl)N1c1nc2c(Cl)cccc2s1
InChIInChI=1S/C16H9Cl2FN2OS2/c17-8-3-1-5-10(19)13(8)15-21(12(22)7-23-15)16-20-14-9(18)4-2-6-11(14)24-16/h1-6,15H,7H2
InChIKeyWZTJGVWOJDMCHT-UHFFFAOYSA-N
MW399.30 g/mol
LogP5.52
Rot. Bonds2

About 3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one

3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one (PubChem CID 71521914) has the molecular formula C16H9Cl2FN2OS2 and a molecular weight of 399.30 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one
PubChem CID71521914
Molecular FormulaC16H9Cl2FN2OS2
Molecular Weight399.30 g/mol
Exact Mass397.95
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2c(F)cccc2Cl)N1c1nc2c(Cl)cccc2s1
InChIInChI=1S/C16H9Cl2FN2OS2/c17-8-3-1-5-10(19)13(8)15-21(12(22)7-23-15)16-20-14-9(18)4-2-6-11(14)24-16/h1-6,15H,7H2
InChIKeyWZTJGVWOJDMCHT-UHFFFAOYSA-N
XLogP5.52
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.30
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one (CID 71521914) is 3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one is O=C1CSC(c2c(F)cccc2Cl)N1c1nc2c(Cl)cccc2s1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one?
The InChIKey is WZTJGVWOJDMCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2FN2OS2/c17-8-3-1-5-10(19)13(8)15-21(12(22)7-23-15)16-20-14-9(18)4-2-6-11(14)24-16/h1-6,15H,7H2.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one has a molecular weight of 399.30 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-chloro-6-fluorophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 71521914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).