[2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone

C21H18Cl2N2O2S2 — CID 46068126

IUPAC[2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1csc(-c2ccc(OCc3ccc(Cl)cc3)cc2Cl)n1)N1CCSCC1
InChIInChI=1S/C21H18Cl2N2O2S2/c22-15-3-1-14(2-4-15)12-27-16-5-6-17(18(23)11-16)20-24-19(13-29-20)21(26)25-7-9-28-10-8-25/h1-6,11,13H,7-10,12H2
InChIKeyOKPHTJRBHMQRBE-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.88
Rot. Bonds5

About [2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone

[2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 46068126) has the molecular formula C21H18Cl2N2O2S2 and a molecular weight of 465.43 g/mol. Its IUPAC name is [2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID46068126
Molecular FormulaC21H18Cl2N2O2S2
Molecular Weight465.43 g/mol
Exact Mass464.02
IUPAC Name[2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1csc(-c2ccc(OCc3ccc(Cl)cc3)cc2Cl)n1)N1CCSCC1
InChIInChI=1S/C21H18Cl2N2O2S2/c22-15-3-1-14(2-4-15)12-27-16-5-6-17(18(23)11-16)20-24-19(13-29-20)21(26)25-7-9-28-10-8-25/h1-6,11,13H,7-10,12H2
InChIKeyOKPHTJRBHMQRBE-UHFFFAOYSA-N
XLogP5.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone (CID 46068126) is [2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone is O=C(c1csc(-c2ccc(OCc3ccc(Cl)cc3)cc2Cl)n1)N1CCSCC1.
What is the InChIKey of [2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is OKPHTJRBHMQRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2S2/c22-15-3-1-14(2-4-15)12-27-16-5-6-17(18(23)11-16)20-24-19(13-29-20)21(26)25-7-9-28-10-8-25/h1-6,11,13H,7-10,12H2.
What are the key properties of [2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone?
[2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 465.43 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 46068126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).