[(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid

C17H20N2O5S — CID 71152437

IUPAC[(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESCC(=O)[C@H]1O[C@@H]2SC(N(C)C(=O)O)=N[C@@H]2C[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-10(20)14-13(23-9-11-6-4-3-5-7-11)8-12-15(24-14)25-16(18-12)19(2)17(21)22/h3-7,12-15H,8-9H2,1-2H3,(H,21,22)/t12-,13+,14-,15-/m1/s1
InChIKeyACNLDFWATLDISG-LXTVHRRPSA-N
MW364.42 g/mol
LogP2.36
Rot. Bonds4

About [(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid

[(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (PubChem CID 71152437) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is [(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
PubChem CID71152437
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name[(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESCC(=O)[C@H]1O[C@@H]2SC(N(C)C(=O)O)=N[C@@H]2C[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-10(20)14-13(23-9-11-6-4-3-5-7-11)8-12-15(24-14)25-16(18-12)19(2)17(21)22/h3-7,12-15H,8-9H2,1-2H3,(H,21,22)/t12-,13+,14-,15-/m1/s1
InChIKeyACNLDFWATLDISG-LXTVHRRPSA-N
XLogP2.36
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid with MolForge

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Related Compounds

[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 71152220
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123961783
[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 71152408
[(3aR,5S,6R,7S,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 88540903
1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
CID 163709712
[(3aR,5S,6S,7R,7aR)-5-acetyl-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 69084034
tert-butyl N-[(3aR,5R,6S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 123269109
[(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 90010788
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679
1-[(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
CID 69082386
1-[(3aR,5S,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
CID 69085806
tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123381935

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The IUPAC name of [(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (CID 71152437) is [(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is CC(=O)[C@H]1O[C@@H]2SC(N(C)C(=O)O)=N[C@@H]2C[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The InChIKey is ACNLDFWATLDISG-LXTVHRRPSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-10(20)14-13(23-9-11-6-4-3-5-7-11)8-12-15(24-14)25-16(18-12)19(2)17(21)22/h3-7,12-15H,8-9H2,1-2H3,(H,21,22)/t12-,13+,14-,15-/m1/s1.
What are the key properties of [(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
[(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid has a molecular weight of 364.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 71152437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).