(5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one

C19H19NO4S — CID 66750003

IUPAC(5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one
SMILESCOc1ccc(C2=N[C@@H](Cc3ccc(O)cc3)C(=O)SC2)c(OC)c1
InChIInChI=1S/C19H19NO4S/c1-23-14-7-8-15(18(10-14)24-2)17-11-25-19(22)16(20-17)9-12-3-5-13(21)6-4-12/h3-8,10,16,21H,9,11H2,1-2H3/t16-/m0/s1
InChIKeyWROWNVRJOOYZFO-INIZCTEOSA-N
MW357.43 g/mol
LogP3.08
Rot. Bonds5

About (5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one

(5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one (PubChem CID 66750003) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is (5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one.

Molecular Properties

Compound Name(5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one
PubChem CID66750003
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name(5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one
SMILESCOc1ccc(C2=N[C@@H](Cc3ccc(O)cc3)C(=O)SC2)c(OC)c1
InChIInChI=1S/C19H19NO4S/c1-23-14-7-8-15(18(10-14)24-2)17-11-25-19(22)16(20-17)9-12-3-5-13(21)6-4-12/h3-8,10,16,21H,9,11H2,1-2H3/t16-/m0/s1
InChIKeyWROWNVRJOOYZFO-INIZCTEOSA-N
XLogP3.08
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one?
The IUPAC name of (5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one (CID 66750003) is (5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one.
What is the SMILES notation for (5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one?
The canonical SMILES for (5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one is COc1ccc(C2=N[C@@H](Cc3ccc(O)cc3)C(=O)SC2)c(OC)c1.
What is the InChIKey of (5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one?
The InChIKey is WROWNVRJOOYZFO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-23-14-7-8-15(18(10-14)24-2)17-11-25-19(22)16(20-17)9-12-3-5-13(21)6-4-12/h3-8,10,16,21H,9,11H2,1-2H3/t16-/m0/s1.
What are the key properties of (5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one?
(5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one has a molecular weight of 357.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydro-1,4-thiazin-6-one is sourced from PubChem (CID 66750003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).