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

C14H26N2O2S — CID 134148190

IUPAC(6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
SMILESCCCCCCCC/N=C1\SC[C@H]2[C@H](O)[C@@H](O)CN12
InChIInChI=1S/C14H26N2O2S/c1-2-3-4-5-6-7-8-15-14-16-9-12(17)13(18)11(16)10-19-14/h11-13,17-18H,2-10H2,1H3/b15-14-/t11-,12-,13-/m0/s1
InChIKeyUZNSOHBBKVVYLF-GUVFVBGMSA-N
MW286.44 g/mol
LogP1.86
Rot. Bonds7

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

(6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol (PubChem CID 134148190) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is (6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
PubChem CID134148190
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name(6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
SMILESCCCCCCCC/N=C1\SC[C@H]2[C@H](O)[C@@H](O)CN12
InChIInChI=1S/C14H26N2O2S/c1-2-3-4-5-6-7-8-15-14-16-9-12(17)13(18)11(16)10-19-14/h11-13,17-18H,2-10H2,1H3/b15-14-/t11-,12-,13-/m0/s1
InChIKeyUZNSOHBBKVVYLF-GUVFVBGMSA-N
XLogP1.86
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
The IUPAC name of (6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol (CID 134148190) is (6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol.
What is the SMILES notation for (6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
The canonical SMILES for (6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol is CCCCCCCC/N=C1\SC[C@H]2[C@H](O)[C@@H](O)CN12.
What is the InChIKey of (6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
The InChIKey is UZNSOHBBKVVYLF-GUVFVBGMSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-2-3-4-5-6-7-8-15-14-16-9-12(17)13(18)11(16)10-19-14/h11-13,17-18H,2-10H2,1H3/b15-14-/t11-,12-,13-/m0/s1.
What are the key properties of (6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
(6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol has a molecular weight of 286.44 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol is sourced from PubChem (CID 134148190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).