methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate

C10H15ClN2O5S — CID 90269474

IUPACmethyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate
SMILESCCN(Cl)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)OC)O[C@@H]2S1
InChIInChI=1S/C10H15ClN2O5S/c1-3-13(11)10-12-4-5(14)6(15)7(8(16)17-2)18-9(4)19-10/h4-7,9,14-15H,3H2,1-2H3/t4-,5-,6+,7+,9-/m1/s1
InChIKeyNLOFASHQGWOZEJ-CRYJZLASSA-N
MW310.76 g/mol
LogP-0.45
Rot. Bonds2

About methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate

methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate (PubChem CID 90269474) has the molecular formula C10H15ClN2O5S and a molecular weight of 310.76 g/mol. Its IUPAC name is methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate
PubChem CID90269474
Molecular FormulaC10H15ClN2O5S
Molecular Weight310.76 g/mol
Exact Mass310.04
IUPAC Namemethyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate
SMILESCCN(Cl)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)OC)O[C@@H]2S1
InChIInChI=1S/C10H15ClN2O5S/c1-3-13(11)10-12-4-5(14)6(15)7(8(16)17-2)18-9(4)19-10/h4-7,9,14-15H,3H2,1-2H3/t4-,5-,6+,7+,9-/m1/s1
InChIKeyNLOFASHQGWOZEJ-CRYJZLASSA-N
XLogP-0.45
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate?
The IUPAC name of methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate (CID 90269474) is methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate?
The canonical SMILES for methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate is CCN(Cl)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)OC)O[C@@H]2S1.
What is the InChIKey of methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate?
The InChIKey is NLOFASHQGWOZEJ-CRYJZLASSA-N. The full InChI is InChI=1S/C10H15ClN2O5S/c1-3-13(11)10-12-4-5(14)6(15)7(8(16)17-2)18-9(4)19-10/h4-7,9,14-15H,3H2,1-2H3/t4-,5-,6+,7+,9-/m1/s1.
What are the key properties of methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate?
methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate has a molecular weight of 310.76 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5S,6S,7R,7aR)-2-[chloro(ethyl)amino]-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 90269474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).