1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone

C22H22Cl2N2O3S2 — CID 159666023

IUPAC1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone
SMILESCc1sc(N(CCc2ccc(Cl)cc2)Cc2cccc(Cl)c2)nc1C(=O)CS(C)(=O)=O
InChIInChI=1S/C22H22Cl2N2O3S2/c1-15-21(20(27)14-31(2,28)29)25-22(30-15)26(13-17-4-3-5-19(24)12-17)11-10-16-6-8-18(23)9-7-16/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyMTKFOJPQSHMPBA-UHFFFAOYSA-N
MW497.47 g/mol
LogP5.23
Rot. Bonds9

About 1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone

1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone (PubChem CID 159666023) has the molecular formula C22H22Cl2N2O3S2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone
PubChem CID159666023
Molecular FormulaC22H22Cl2N2O3S2
Molecular Weight497.47 g/mol
Exact Mass496.04
IUPAC Name1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone
SMILESCc1sc(N(CCc2ccc(Cl)cc2)Cc2cccc(Cl)c2)nc1C(=O)CS(C)(=O)=O
InChIInChI=1S/C22H22Cl2N2O3S2/c1-15-21(20(27)14-31(2,28)29)25-22(30-15)26(13-17-4-3-5-19(24)12-17)11-10-16-6-8-18(23)9-7-16/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyMTKFOJPQSHMPBA-UHFFFAOYSA-N
XLogP5.23
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone (CID 159666023) is 1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone is Cc1sc(N(CCc2ccc(Cl)cc2)Cc2cccc(Cl)c2)nc1C(=O)CS(C)(=O)=O.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone?
The InChIKey is MTKFOJPQSHMPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3S2/c1-15-21(20(27)14-31(2,28)29)25-22(30-15)26(13-17-4-3-5-19(24)12-17)11-10-16-6-8-18(23)9-7-16/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of 1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone?
1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone has a molecular weight of 497.47 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 159666023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).