(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione

C21H21ClN6O5S — CID 143975131

IUPAC(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione
SMILES[H]/N=C(\c1ncc(C)s1)c1nc2c(c(Cl)c1O)N1C[C@@H](C)O[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C21H21ClN6O5S/c1-7-6-28-14-10(25-13(15(29)11(14)22)12(23)17-24-5-8(2)34-17)4-21(16(28)9(3)33-7)18(30)26-20(32)27-19(21)31/h5,7,9,16,23,29H,4,6H2,1-3H3,(H2,26,27,30,31,32)/b23-12-/t7-,9+,16?/m1/s1
InChIKeyDZRHXJPFQHCBLN-XFWYDQFOSA-N
MW504.96 g/mol
LogP1.51
Rot. Bonds2

About (2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione

(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione (PubChem CID 143975131) has the molecular formula C21H21ClN6O5S and a molecular weight of 504.96 g/mol. Its IUPAC name is (2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione
PubChem CID143975131
Molecular FormulaC21H21ClN6O5S
Molecular Weight504.96 g/mol
Exact Mass504.10
IUPAC Name(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione
SMILES[H]/N=C(\c1ncc(C)s1)c1nc2c(c(Cl)c1O)N1C[C@@H](C)O[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C21H21ClN6O5S/c1-7-6-28-14-10(25-13(15(29)11(14)22)12(23)17-24-5-8(2)34-17)4-21(16(28)9(3)33-7)18(30)26-20(32)27-19(21)31/h5,7,9,16,23,29H,4,6H2,1-3H3,(H2,26,27,30,31,32)/b23-12-/t7-,9+,16?/m1/s1
InChIKeyDZRHXJPFQHCBLN-XFWYDQFOSA-N
XLogP1.51
TPSA157.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.96
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione?
The IUPAC name of (2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione (CID 143975131) is (2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione.
What is the SMILES notation for (2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione?
The canonical SMILES for (2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione is [H]/N=C(\c1ncc(C)s1)c1nc2c(c(Cl)c1O)N1C[C@@H](C)O[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O.
What is the InChIKey of (2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione?
The InChIKey is DZRHXJPFQHCBLN-XFWYDQFOSA-N. The full InChI is InChI=1S/C21H21ClN6O5S/c1-7-6-28-14-10(25-13(15(29)11(14)22)12(23)17-24-5-8(2)34-17)4-21(16(28)9(3)33-7)18(30)26-20(32)27-19(21)31/h5,7,9,16,23,29H,4,6H2,1-3H3,(H2,26,27,30,31,32)/b23-12-/t7-,9+,16?/m1/s1.
What are the key properties of (2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione?
(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione has a molecular weight of 504.96 g/mol, XLogP of 1.51, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(5-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione is sourced from PubChem (CID 143975131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).