(5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

C18H14ClN3O2S — CID 1045322

IUPAC(5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCOc1ccc(-c2nc3n(n2)C(=O)C[C@@H](c2ccc(Cl)cc2)S3)cc1
InChIInChI=1S/C18H14ClN3O2S/c1-24-14-8-4-12(5-9-14)17-20-18-22(21-17)16(23)10-15(25-18)11-2-6-13(19)7-3-11/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyLEPLTEYUMMDEER-HNNXBMFYSA-N
MW371.85 g/mol
LogP4.48
Rot. Bonds3

About (5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

(5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (PubChem CID 1045322) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.

Molecular Properties

Compound Name(5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
PubChem CID1045322
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name(5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCOc1ccc(-c2nc3n(n2)C(=O)C[C@@H](c2ccc(Cl)cc2)S3)cc1
InChIInChI=1S/C18H14ClN3O2S/c1-24-14-8-4-12(5-9-14)17-20-18-22(21-17)16(23)10-15(25-18)11-2-6-13(19)7-3-11/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyLEPLTEYUMMDEER-HNNXBMFYSA-N
XLogP4.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The IUPAC name of (5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (CID 1045322) is (5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.
What is the SMILES notation for (5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The canonical SMILES for (5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is COc1ccc(-c2nc3n(n2)C(=O)C[C@@H](c2ccc(Cl)cc2)S3)cc1.
What is the InChIKey of (5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The InChIKey is LEPLTEYUMMDEER-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-24-14-8-4-12(5-9-14)17-20-18-22(21-17)16(23)10-15(25-18)11-2-6-13(19)7-3-11/h2-9,15H,10H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
(5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one has a molecular weight of 371.85 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is sourced from PubChem (CID 1045322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).