(4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one

C22H23N3O6S — CID 139236969

IUPAC(4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one
SMILESCOc1ccc(/N=C2/NC(=O)[C@H]3[C@@H](S2)[C@@H](O)[C@H](O)[C@@H](CO)N3C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H23N3O6S/c1-31-14-9-7-13(8-10-14)23-22-24-20(29)16-19(32-22)18(28)17(27)15(11-26)25(16)21(30)12-5-3-2-4-6-12/h2-10,15-19,26-28H,11H2,1H3,(H,23,24,29)/t15-,16-,17-,18+,19-/m1/s1
InChIKeyMMCYAZFCAHPVKH-IEWDOMPSSA-N
MW457.51 g/mol
LogP0.52
Rot. Bonds4

About (4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one

(4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one (PubChem CID 139236969) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is (4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name(4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one
PubChem CID139236969
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name(4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one
SMILESCOc1ccc(/N=C2/NC(=O)[C@H]3[C@@H](S2)[C@@H](O)[C@H](O)[C@@H](CO)N3C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H23N3O6S/c1-31-14-9-7-13(8-10-14)23-22-24-20(29)16-19(32-22)18(28)17(27)15(11-26)25(16)21(30)12-5-3-2-4-6-12/h2-10,15-19,26-28H,11H2,1H3,(H,23,24,29)/t15-,16-,17-,18+,19-/m1/s1
InChIKeyMMCYAZFCAHPVKH-IEWDOMPSSA-N
XLogP0.52
TPSA131.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one?
The IUPAC name of (4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one (CID 139236969) is (4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one.
What is the SMILES notation for (4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one?
The canonical SMILES for (4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one is COc1ccc(/N=C2/NC(=O)[C@H]3[C@@H](S2)[C@@H](O)[C@H](O)[C@@H](CO)N3C(=O)c2ccccc2)cc1.
What is the InChIKey of (4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one?
The InChIKey is MMCYAZFCAHPVKH-IEWDOMPSSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-31-14-9-7-13(8-10-14)23-22-24-20(29)16-19(32-22)18(28)17(27)15(11-26)25(16)21(30)12-5-3-2-4-6-12/h2-10,15-19,26-28H,11H2,1H3,(H,23,24,29)/t15-,16-,17-,18+,19-/m1/s1.
What are the key properties of (4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one?
(4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one has a molecular weight of 457.51 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one is sourced from PubChem (CID 139236969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).