(4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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

C19H17ClN6O5S — CID 143975132

IUPAC(4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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(\c1nccs1)c1nc2c(c(Cl)c1O)N1CCO[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C19H17ClN6O5S/c1-7-14-19(16(28)24-18(30)25-17(19)29)6-8-12(26(14)3-4-31-7)9(20)13(27)11(23-8)10(21)15-22-2-5-32-15/h2,5,7,14,21,27H,3-4,6H2,1H3,(H2,24,25,28,29,30)/b21-10-/t7-,14?/m0/s1
InChIKeyPNOJZTHHEVBJSV-UKLXHIRUSA-N
MW476.90 g/mol
LogP0.82
Rot. Bonds2

About (4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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

(4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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 143975132) has the molecular formula C19H17ClN6O5S and a molecular weight of 476.90 g/mol. Its IUPAC name is (4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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(4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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 CID143975132
Molecular FormulaC19H17ClN6O5S
Molecular Weight476.90 g/mol
Exact Mass476.07
IUPAC Name(4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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(\c1nccs1)c1nc2c(c(Cl)c1O)N1CCO[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C19H17ClN6O5S/c1-7-14-19(16(28)24-18(30)25-17(19)29)6-8-12(26(14)3-4-31-7)9(20)13(27)11(23-8)10(21)15-22-2-5-32-15/h2,5,7,14,21,27H,3-4,6H2,1H3,(H2,24,25,28,29,30)/b21-10-/t7-,14?/m0/s1
InChIKeyPNOJZTHHEVBJSV-UKLXHIRUSA-N
XLogP0.82
TPSA157.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 50.82
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 (4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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 (4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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 143975132) is (4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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 (4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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 (4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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(\c1nccs1)c1nc2c(c(Cl)c1O)N1CCO[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O.
What is the InChIKey of (4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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 PNOJZTHHEVBJSV-UKLXHIRUSA-N. The full InChI is InChI=1S/C19H17ClN6O5S/c1-7-14-19(16(28)24-18(30)25-17(19)29)6-8-12(26(14)3-4-31-7)9(20)13(27)11(23-8)10(21)15-22-2-5-32-15/h2,5,7,14,21,27H,3-4,6H2,1H3,(H2,24,25,28,29,30)/b21-10-/t7-,14?/m0/s1.
What are the key properties of (4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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?
(4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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 476.90 g/mol, XLogP of 0.82, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S)-10'-chloro-9'-hydroxy-4'-methyl-8'-(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 143975132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).