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

C24H25FN2O6S2 — CID 89315758

IUPAC[(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1=N[C@@H]2[C@H](F)[C@H](OCc3ccccc3)[C@@H](CCOC(=S)Oc3ccccc3)O[C@@H]2S1
InChIInChI=1S/C24H25FN2O6S2/c1-27(23(28)29)22-26-19-18(25)20(31-14-15-8-4-2-5-9-15)17(33-21(19)35-22)12-13-30-24(34)32-16-10-6-3-7-11-16/h2-11,17-21H,12-14H2,1H3,(H,28,29)/t17-,18+,19-,20-,21-/m1/s1
InChIKeyKCFQZPBAIWWNJA-FDKIHUSFSA-N
MW520.60 g/mol
LogP4.49
Rot. Bonds7

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

[(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (PubChem CID 89315758) has the molecular formula C24H25FN2O6S2 and a molecular weight of 520.60 g/mol. Its IUPAC name is [(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
PubChem CID89315758
Molecular FormulaC24H25FN2O6S2
Molecular Weight520.60 g/mol
Exact Mass520.11
IUPAC Name[(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1=N[C@@H]2[C@H](F)[C@H](OCc3ccccc3)[C@@H](CCOC(=S)Oc3ccccc3)O[C@@H]2S1
InChIInChI=1S/C24H25FN2O6S2/c1-27(23(28)29)22-26-19-18(25)20(31-14-15-8-4-2-5-9-15)17(33-21(19)35-22)12-13-30-24(34)32-16-10-6-3-7-11-16/h2-11,17-21H,12-14H2,1H3,(H,28,29)/t17-,18+,19-,20-,21-/m1/s1
InChIKeyKCFQZPBAIWWNJA-FDKIHUSFSA-N
XLogP4.49
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The IUPAC name of [(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (CID 89315758) is [(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-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,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is CN(C(=O)O)C1=N[C@@H]2[C@H](F)[C@H](OCc3ccccc3)[C@@H](CCOC(=S)Oc3ccccc3)O[C@@H]2S1.
What is the InChIKey of [(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The InChIKey is KCFQZPBAIWWNJA-FDKIHUSFSA-N. The full InChI is InChI=1S/C24H25FN2O6S2/c1-27(23(28)29)22-26-19-18(25)20(31-14-15-8-4-2-5-9-15)17(33-21(19)35-22)12-13-30-24(34)32-16-10-6-3-7-11-16/h2-11,17-21H,12-14H2,1H3,(H,28,29)/t17-,18+,19-,20-,21-/m1/s1.
What are the key properties of [(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
[(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid has a molecular weight of 520.60 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 89315758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).