(3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C12H20ClN3O3S — CID 137184304

IUPAC(3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CCN(Cl)C[C@H]1O[C@@H]2S/C(=N\CC)N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20ClN3O3S/c1-3-5-16(13)6-7-9(17)10(18)8-11(19-7)20-12(15-8)14-4-2/h3,7-11,17-18H,1,4-6H2,2H3,(H,14,15)/t7-,8-,9-,10-,11-/m1/s1
InChIKeyVDPGTPWYAZXGMR-ISUQUUIWSA-N
MW321.83 g/mol
LogP0.16
Rot. Bonds5

About (3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137184304) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137184304
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name(3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CCN(Cl)C[C@H]1O[C@@H]2S/C(=N\CC)N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20ClN3O3S/c1-3-5-16(13)6-7-9(17)10(18)8-11(19-7)20-12(15-8)14-4-2/h3,7-11,17-18H,1,4-6H2,2H3,(H,14,15)/t7-,8-,9-,10-,11-/m1/s1
InChIKeyVDPGTPWYAZXGMR-ISUQUUIWSA-N
XLogP0.16
TPSA77.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137184304) is (3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C=CCN(Cl)C[C@H]1O[C@@H]2S/C(=N\CC)N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is VDPGTPWYAZXGMR-ISUQUUIWSA-N. The full InChI is InChI=1S/C12H20ClN3O3S/c1-3-5-16(13)6-7-9(17)10(18)8-11(19-7)20-12(15-8)14-4-2/h3,7-11,17-18H,1,4-6H2,2H3,(H,14,15)/t7-,8-,9-,10-,11-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 321.83 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137184304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).