(5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol

C13H24N2O3S — CID 134151934

IUPAC(5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
SMILESCCCCCC/N=C1\SC[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N12
InChIInChI=1S/C13H24N2O3S/c1-2-3-4-5-6-14-13-15-9(7-16)11(17)12(18)10(15)8-19-13/h9-12,16-18H,2-8H2,1H3/b14-13-/t9-,10-,11-,12-/m0/s1
InChIKeyYGXIUMABRRLZFX-NKZQAIMISA-N
MW288.41 g/mol
LogP0.44
Rot. Bonds6

About (5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol

(5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol (PubChem CID 134151934) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is (5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
PubChem CID134151934
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name(5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
SMILESCCCCCC/N=C1\SC[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N12
InChIInChI=1S/C13H24N2O3S/c1-2-3-4-5-6-14-13-15-9(7-16)11(17)12(18)10(15)8-19-13/h9-12,16-18H,2-8H2,1H3/b14-13-/t9-,10-,11-,12-/m0/s1
InChIKeyYGXIUMABRRLZFX-NKZQAIMISA-N
XLogP0.44
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R,7R,7aS)-3-decylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
CID 134133152
(5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
CID 137348464
(6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
CID 134148190
(5R,6R,7S,8R,8aS)-3-(4-aminobutylimino)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol;hydrochloride
CID 52946729
(5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
CID 134139191
(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)-1-nonylpyrrolidine-3,4-diol
CID 46200068
(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol
CID 10364555
N'-hexyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboximidamide
CID 90033277
1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 75151866
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207
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CID 70406349

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
The IUPAC name of (5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol (CID 134151934) is (5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol.
What is the SMILES notation for (5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
The canonical SMILES for (5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol is CCCCCC/N=C1\SC[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N12.
What is the InChIKey of (5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
The InChIKey is YGXIUMABRRLZFX-NKZQAIMISA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-2-3-4-5-6-14-13-15-9(7-16)11(17)12(18)10(15)8-19-13/h9-12,16-18H,2-8H2,1H3/b14-13-/t9-,10-,11-,12-/m0/s1.
What are the key properties of (5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
(5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol has a molecular weight of 288.41 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol is sourced from PubChem (CID 134151934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).