(2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C25H28FN5O6S — CID 162483577

IUPAC(2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILES[H]/N=C(/c1cc2c(c(F)c1O)N1C[C@@H](C)O[C@@H](C)[C@@H]1C1(C2)C(=O)NC(=O)NC1=O)N1C(=O)S[C@H]2CCCC[C@H]21
InChIInChI=1S/C25H28FN5O6S/c1-10-9-30-17-12(8-25(19(30)11(2)37-10)21(33)28-23(35)29-22(25)34)7-13(18(32)16(17)26)20(27)31-14-5-3-4-6-15(14)38-24(31)36/h7,10-11,14-15,19,27,32H,3-6,8-9H2,1-2H3,(H2,28,29,33,34,35)/b27-20-/t10-,11+,14-,15+,19-/m1/s1
InChIKeyQGOCZMJIGMNYOL-RTQGIDROSA-N
MW545.59 g/mol
LogP2.23
Rot. Bonds1

About (2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 162483577) has the molecular formula C25H28FN5O6S and a molecular weight of 545.59 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID162483577
Molecular FormulaC25H28FN5O6S
Molecular Weight545.59 g/mol
Exact Mass545.17
IUPAC Name(2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILES[H]/N=C(/c1cc2c(c(F)c1O)N1C[C@@H](C)O[C@@H](C)[C@@H]1C1(C2)C(=O)NC(=O)NC1=O)N1C(=O)S[C@H]2CCCC[C@H]21
InChIInChI=1S/C25H28FN5O6S/c1-10-9-30-17-12(8-25(19(30)11(2)37-10)21(33)28-23(35)29-22(25)34)7-13(18(32)16(17)26)20(27)31-14-5-3-4-6-15(14)38-24(31)36/h7,10-11,14-15,19,27,32H,3-6,8-9H2,1-2H3,(H2,28,29,33,34,35)/b27-20-/t10-,11+,14-,15+,19-/m1/s1
InChIKeyQGOCZMJIGMNYOL-RTQGIDROSA-N
XLogP2.23
TPSA152.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The IUPAC name of (2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 162483577) is (2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The canonical SMILES for (2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is [H]/N=C(/c1cc2c(c(F)c1O)N1C[C@@H](C)O[C@@H](C)[C@@H]1C1(C2)C(=O)NC(=O)NC1=O)N1C(=O)S[C@H]2CCCC[C@H]21.
What is the InChIKey of (2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The InChIKey is QGOCZMJIGMNYOL-RTQGIDROSA-N. The full InChI is InChI=1S/C25H28FN5O6S/c1-10-9-30-17-12(8-25(19(30)11(2)37-10)21(33)28-23(35)29-22(25)34)7-13(18(32)16(17)26)20(27)31-14-5-3-4-6-15(14)38-24(31)36/h7,10-11,14-15,19,27,32H,3-6,8-9H2,1-2H3,(H2,28,29,33,34,35)/b27-20-/t10-,11+,14-,15+,19-/m1/s1.
What are the key properties of (2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
(2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione has a molecular weight of 545.59 g/mol, XLogP of 2.23, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 162483577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).