5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one

C14H15ClN2O2S — CID 137347513

IUPAC5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one
SMILESO=c1cc(Cl)sn1Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C14H15ClN2O2S/c15-13-9-14(18)17(20-13)10-11-1-3-12(4-2-11)16-5-7-19-8-6-16/h1-4,9H,5-8,10H2
InChIKeyDMORQOYDEDLOKC-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.45
Rot. Bonds3

About 5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one

5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one (PubChem CID 137347513) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one
PubChem CID137347513
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one
SMILESO=c1cc(Cl)sn1Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C14H15ClN2O2S/c15-13-9-14(18)17(20-13)10-11-1-3-12(4-2-11)16-5-7-19-8-6-16/h1-4,9H,5-8,10H2
InChIKeyDMORQOYDEDLOKC-UHFFFAOYSA-N
XLogP2.45
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one?
The IUPAC name of 5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one (CID 137347513) is 5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one.
What is the SMILES notation for 5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one?
The canonical SMILES for 5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one is O=c1cc(Cl)sn1Cc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one?
The InChIKey is DMORQOYDEDLOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c15-13-9-14(18)17(20-13)10-11-1-3-12(4-2-11)16-5-7-19-8-6-16/h1-4,9H,5-8,10H2.
What are the key properties of 5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one?
5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one has a molecular weight of 310.81 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]-1,2-thiazol-3-one is sourced from PubChem (CID 137347513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).