1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one

C19H26N2O4S — CID 147350696

IUPAC1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)CCCCc3ccccc3)O[C@@H]2S1
InChIInChI=1S/C19H26N2O4S/c1-2-20-19-21-14-15(23)16(24)17(25-18(14)26-19)13(22)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9,14-18,23-24H,2,6-7,10-11H2,1H3,(H,20,21)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyDFIGSHSELWPVTB-UYTYNIKBSA-N
MW378.49 g/mol
LogP1.50
Rot. Bonds7

About 1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one

1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one (PubChem CID 147350696) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one
PubChem CID147350696
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)CCCCc3ccccc3)O[C@@H]2S1
InChIInChI=1S/C19H26N2O4S/c1-2-20-19-21-14-15(23)16(24)17(25-18(14)26-19)13(22)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9,14-18,23-24H,2,6-7,10-11H2,1H3,(H,20,21)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyDFIGSHSELWPVTB-UYTYNIKBSA-N
XLogP1.50
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-(4-phenylbutyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide
CID 136609351
2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137155405
(3aS,5R,6S,7R,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247207
5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137127842
(3aS,5R,6S,7R,7aS)-5-(hydroxymethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247208
1,9-diphenylnonan-5-one
CID 23467830
ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate
CID 90327499
15-phenylpentadecanoic acid
CID 2737151
carbonic acid;pentylbenzene
CID 157127683
5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136506848
(3aR,5S,6S,7R,7aR)-2-propylimino-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 152765653
N-(diaminomethylidene)-5-phenylpentanamide
CID 56974578

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one (CID 147350696) is 1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one is CC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)CCCCc3ccccc3)O[C@@H]2S1.
What is the InChIKey of 1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one?
The InChIKey is DFIGSHSELWPVTB-UYTYNIKBSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-2-20-19-21-14-15(23)16(24)17(25-18(14)26-19)13(22)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9,14-18,23-24H,2,6-7,10-11H2,1H3,(H,20,21)/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of 1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one?
1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one has a molecular weight of 378.49 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 147350696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).