(5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one

C20H16Cl2N2O2S — CID 90358698

IUPAC(5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one
SMILESO=C1CO[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N1Cc1cscn1
InChIInChI=1S/C20H16Cl2N2O2S/c21-15-6-4-13(5-7-15)19-20(14-2-1-3-16(22)8-14)26-10-18(25)24(19)9-17-11-27-12-23-17/h1-8,11-12,19-20H,9-10H2/t19-,20+/m0/s1
InChIKeyFGWXAEQUAWMQJO-VQTJNVASSA-N
MW419.33 g/mol
LogP5.29
Rot. Bonds4

About (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one

(5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one (PubChem CID 90358698) has the molecular formula C20H16Cl2N2O2S and a molecular weight of 419.33 g/mol. Its IUPAC name is (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one.

Molecular Properties

Compound Name(5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one
PubChem CID90358698
Molecular FormulaC20H16Cl2N2O2S
Molecular Weight419.33 g/mol
Exact Mass418.03
IUPAC Name(5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one
SMILESO=C1CO[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N1Cc1cscn1
InChIInChI=1S/C20H16Cl2N2O2S/c21-15-6-4-13(5-7-15)19-20(14-2-1-3-16(22)8-14)26-10-18(25)24(19)9-17-11-27-12-23-17/h1-8,11-12,19-20H,9-10H2/t19-,20+/m0/s1
InChIKeyFGWXAEQUAWMQJO-VQTJNVASSA-N
XLogP5.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one?
The IUPAC name of (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one (CID 90358698) is (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one.
What is the SMILES notation for (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one?
The canonical SMILES for (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one is O=C1CO[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N1Cc1cscn1.
What is the InChIKey of (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one?
The InChIKey is FGWXAEQUAWMQJO-VQTJNVASSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2S/c21-15-6-4-13(5-7-15)19-20(14-2-1-3-16(22)8-14)26-10-18(25)24(19)9-17-11-27-12-23-17/h1-8,11-12,19-20H,9-10H2/t19-,20+/m0/s1.
What are the key properties of (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one?
(5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one has a molecular weight of 419.33 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1,3-thiazol-4-ylmethyl)morpholin-3-one is sourced from PubChem (CID 90358698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).