[(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid

C9H12N2O5S — CID 69083491

IUPAC[(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid
SMILESC=C[C@H]1O[C@@H]2SC(NC(=O)O)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H12N2O5S/c1-2-3-5(12)6(13)4-7(16-3)17-8(10-4)11-9(14)15/h2-7,12-13H,1H2,(H,10,11)(H,14,15)/t3-,4-,5-,6-,7-/m1/s1
InChIKeyDBKNRLJXHATYQH-NYMZXIIRSA-N
MW260.27 g/mol
LogP-0.64
Rot. Bonds1

About [(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid

[(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid (PubChem CID 69083491) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid
PubChem CID69083491
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name[(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid
SMILESC=C[C@H]1O[C@@H]2SC(NC(=O)O)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H12N2O5S/c1-2-3-5(12)6(13)4-7(16-3)17-8(10-4)11-9(14)15/h2-7,12-13H,1H2,(H,10,11)(H,14,15)/t3-,4-,5-,6-,7-/m1/s1
InChIKeyDBKNRLJXHATYQH-NYMZXIIRSA-N
XLogP-0.64
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid?
The IUPAC name of [(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid (CID 69083491) is [(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid.
What is the SMILES notation for [(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid?
The canonical SMILES for [(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid is C=C[C@H]1O[C@@H]2SC(NC(=O)O)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid?
The InChIKey is DBKNRLJXHATYQH-NYMZXIIRSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-2-3-5(12)6(13)4-7(16-3)17-8(10-4)11-9(14)15/h2-7,12-13H,1H2,(H,10,11)(H,14,15)/t3-,4-,5-,6-,7-/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid?
[(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid has a molecular weight of 260.27 g/mol, XLogP of -0.64, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7R,7aR)-5-ethenyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]carbamic acid is sourced from PubChem (CID 69083491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).