3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione

C20H17ClN6O5S — CID 136628406

IUPAC3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione
SMILES[H]/N=C(\c1nccs1)c1nc2c(c(Cl)c1O)N1C3CC3OC(C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C20H17ClN6O5S/c1-6-15-20(17(29)25-19(31)26-18(20)30)5-7-13(27(15)8-4-9(8)32-6)10(21)14(28)12(24-7)11(22)16-23-2-3-33-16/h2-3,6,8-9,15,22,28H,4-5H2,1H3,(H2,25,26,29,30,31)/b22-11-
InChIKeyVWVBQDXHEBRKNM-JJFYIABZSA-N
MW488.91 g/mol
LogP0.96
Rot. Bonds2

About 3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione

3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione (PubChem CID 136628406) has the molecular formula C20H17ClN6O5S and a molecular weight of 488.91 g/mol. Its IUPAC name is 3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione.

Molecular Properties

Compound Name3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione
PubChem CID136628406
Molecular FormulaC20H17ClN6O5S
Molecular Weight488.91 g/mol
Exact Mass488.07
IUPAC Name3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione
SMILES[H]/N=C(\c1nccs1)c1nc2c(c(Cl)c1O)N1C3CC3OC(C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C20H17ClN6O5S/c1-6-15-20(17(29)25-19(31)26-18(20)30)5-7-13(27(15)8-4-9(8)32-6)10(21)14(28)12(24-7)11(22)16-23-2-3-33-16/h2-3,6,8-9,15,22,28H,4-5H2,1H3,(H2,25,26,29,30,31)/b22-11-
InChIKeyVWVBQDXHEBRKNM-JJFYIABZSA-N
XLogP0.96
TPSA157.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.91
LogP ≤ 50.96
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 3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione?
The IUPAC name of 3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione (CID 136628406) is 3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione.
What is the SMILES notation for 3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione?
The canonical SMILES for 3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione is [H]/N=C(\c1nccs1)c1nc2c(c(Cl)c1O)N1C3CC3OC(C)C1C1(C2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione?
The InChIKey is VWVBQDXHEBRKNM-JJFYIABZSA-N. The full InChI is InChI=1S/C20H17ClN6O5S/c1-6-15-20(17(29)25-19(31)26-18(20)30)5-7-13(27(15)8-4-9(8)32-6)10(21)14(28)12(24-7)11(22)16-23-2-3-33-16/h2-3,6,8-9,15,22,28H,4-5H2,1H3,(H2,25,26,29,30,31)/b22-11-.
What are the key properties of 3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione?
3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione has a molecular weight of 488.91 g/mol, XLogP of 0.96, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-chloro-4'-hydroxy-11'-methyl-5'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,9'-12-oxa-1,6-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2(7),3,5-triene]-2,4,6-trione is sourced from PubChem (CID 136628406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).