2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one

C20H17ClN2O2S2 — CID 71456474

IUPAC2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)CSC2c2sc(-c3ccc(Cl)cc3)nc2C)cc1
InChIInChI=1S/C20H17ClN2O2S2/c1-12-18(27-19(22-12)13-3-5-14(21)6-4-13)20-23(17(24)11-26-20)15-7-9-16(25-2)10-8-15/h3-10,20H,11H2,1-2H3
InChIKeyLVOJXQGSTVEWHK-UHFFFAOYSA-N
MW416.96 g/mol
LogP5.56
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one

2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 71456474) has the molecular formula C20H17ClN2O2S2 and a molecular weight of 416.96 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID71456474
Molecular FormulaC20H17ClN2O2S2
Molecular Weight416.96 g/mol
Exact Mass416.04
IUPAC Name2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)CSC2c2sc(-c3ccc(Cl)cc3)nc2C)cc1
InChIInChI=1S/C20H17ClN2O2S2/c1-12-18(27-19(22-12)13-3-5-14(21)6-4-13)20-23(17(24)11-26-20)15-7-9-16(25-2)10-8-15/h3-10,20H,11H2,1-2H3
InChIKeyLVOJXQGSTVEWHK-UHFFFAOYSA-N
XLogP5.56
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.96
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one (CID 71456474) is 2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)CSC2c2sc(-c3ccc(Cl)cc3)nc2C)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is LVOJXQGSTVEWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S2/c1-12-18(27-19(22-12)13-3-5-14(21)6-4-13)20-23(17(24)11-26-20)15-7-9-16(25-2)10-8-15/h3-10,20H,11H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 416.96 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 71456474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).