(4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one

C14H16N2O4S2 — CID 136827372

IUPAC(4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one
SMILESO=C1N/C(=N/c2ccccc2)S[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)S[C@@H]12
InChIInChI=1S/C14H16N2O4S2/c17-6-8-9(18)10(19)11-12(21-8)13(20)16-14(22-11)15-7-4-2-1-3-5-7/h1-5,8-12,17-19H,6H2,(H,15,16,20)/t8-,9-,10+,11+,12-/m1/s1
InChIKeyFQTVFHUZBVMDRG-LDMBFOFVSA-N
MW340.43 g/mol
LogP0.10
Rot. Bonds2

About (4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one

(4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one (PubChem CID 136827372) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name(4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one
PubChem CID136827372
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name(4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one
SMILESO=C1N/C(=N/c2ccccc2)S[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)S[C@@H]12
InChIInChI=1S/C14H16N2O4S2/c17-6-8-9(18)10(19)11-12(21-8)13(20)16-14(22-11)15-7-4-2-1-3-5-7/h1-5,8-12,17-19H,6H2,(H,15,16,20)/t8-,9-,10+,11+,12-/m1/s1
InChIKeyFQTVFHUZBVMDRG-LDMBFOFVSA-N
XLogP0.10
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 135523619
(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
5-[(3-methylphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414145
(4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one
CID 139236975
N-cyclopropyl-2-[(5R)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 135795117
(4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione
CID 102087139
2-(4-fluorophenyl)imino-5-phenyl-1,3-thiazolidin-4-one
CID 137292300
N-(4-chlorophenyl)-2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 135462150
N-(2-aminophenyl)-2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 135989803
(5R)-5-[(2,5-dichlorophenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 135665703
(5S)-5-benzyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135760231
4-[[2-[(5S)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 135703936

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one?
The IUPAC name of (4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one (CID 136827372) is (4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one.
What is the SMILES notation for (4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one?
The canonical SMILES for (4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one is O=C1N/C(=N/c2ccccc2)S[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)S[C@@H]12.
What is the InChIKey of (4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one?
The InChIKey is FQTVFHUZBVMDRG-LDMBFOFVSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c17-6-8-9(18)10(19)11-12(21-8)13(20)16-14(22-11)15-7-4-2-1-3-5-7/h1-5,8-12,17-19H,6H2,(H,15,16,20)/t8-,9-,10+,11+,12-/m1/s1.
What are the key properties of (4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one?
(4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one has a molecular weight of 340.43 g/mol, XLogP of 0.10, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one is sourced from PubChem (CID 136827372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).