(4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone

C20H11Cl3N2O2S — CID 3303392

IUPAC(4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1-c1ncc(C(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H11Cl3N2O2S/c1-10-16(18(25-27-10)17-13(22)3-2-4-14(17)23)20-24-9-15(28-20)19(26)11-5-7-12(21)8-6-11/h2-9H,1H3
InChIKeyRNBKFBKSRBQQNR-UHFFFAOYSA-N
MW449.75 g/mol
LogP6.96
Rot. Bonds4

About (4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone

(4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone (PubChem CID 3303392) has the molecular formula C20H11Cl3N2O2S and a molecular weight of 449.75 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone
PubChem CID3303392
Molecular FormulaC20H11Cl3N2O2S
Molecular Weight449.75 g/mol
Exact Mass447.96
IUPAC Name(4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1-c1ncc(C(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H11Cl3N2O2S/c1-10-16(18(25-27-10)17-13(22)3-2-4-14(17)23)20-24-9-15(28-20)19(26)11-5-7-12(21)8-6-11/h2-9H,1H3
InChIKeyRNBKFBKSRBQQNR-UHFFFAOYSA-N
XLogP6.96
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.75
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone (CID 3303392) is (4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone is Cc1onc(-c2c(Cl)cccc2Cl)c1-c1ncc(C(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of (4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone?
The InChIKey is RNBKFBKSRBQQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3N2O2S/c1-10-16(18(25-27-10)17-13(22)3-2-4-14(17)23)20-24-9-15(28-20)19(26)11-5-7-12(21)8-6-11/h2-9H,1H3.
What are the key properties of (4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone?
(4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone has a molecular weight of 449.75 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 3303392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).