sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate

C36H26N5NaO7S — CID 135783060

IUPACsodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate
SMILESCc1nc2cnc(-c3ccc(OCCNC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc([O-])cc5Oc5cc(O)ccc54)cc3)cn2c1O.[Na+]
InChIInChI=1S/C36H27N5O7S.Na/c1-19-33(44)41-18-29(38-17-32(41)39-19)20-2-7-24(8-3-20)46-13-12-37-35(49)40-21-4-9-26-25(14-21)34(45)48-36(26)27-10-5-22(42)15-30(27)47-31-16-23(43)6-11-28(31)36;/h2-11,14-18,42-44H,12-13H2,1H3,(H2,37,40,49);/q;+1/p-1
InChIKeyKAWDSEAQDBNLOH-UHFFFAOYSA-M
MW695.69 g/mol
LogP2.13
Rot. Bonds6

About sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate

sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate (PubChem CID 135783060) has the molecular formula C36H26N5NaO7S and a molecular weight of 695.69 g/mol. Its IUPAC name is sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate.

Molecular Properties

Compound Namesodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate
PubChem CID135783060
Molecular FormulaC36H26N5NaO7S
Molecular Weight695.69 g/mol
Exact Mass695.15
IUPAC Namesodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate
SMILESCc1nc2cnc(-c3ccc(OCCNC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc([O-])cc5Oc5cc(O)ccc54)cc3)cn2c1O.[Na+]
InChIInChI=1S/C36H27N5O7S.Na/c1-19-33(44)41-18-29(38-17-32(41)39-19)20-2-7-24(8-3-20)46-13-12-37-35(49)40-21-4-9-26-25(14-21)34(45)48-36(26)27-10-5-22(42)15-30(27)47-31-16-23(43)6-11-28(31)36;/h2-11,14-18,42-44H,12-13H2,1H3,(H2,37,40,49);/q;+1/p-1
InChIKeyKAWDSEAQDBNLOH-UHFFFAOYSA-M
XLogP2.13
TPSA162.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.69
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate?
The IUPAC name of sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate (CID 135783060) is sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate.
What is the SMILES notation for sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate?
The canonical SMILES for sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate is Cc1nc2cnc(-c3ccc(OCCNC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc([O-])cc5Oc5cc(O)ccc54)cc3)cn2c1O.[Na+].
What is the InChIKey of sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate?
The InChIKey is KAWDSEAQDBNLOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H27N5O7S.Na/c1-19-33(44)41-18-29(38-17-32(41)39-19)20-2-7-24(8-3-20)46-13-12-37-35(49)40-21-4-9-26-25(14-21)34(45)48-36(26)27-10-5-22(42)15-30(27)47-31-16-23(43)6-11-28(31)36;/h2-11,14-18,42-44H,12-13H2,1H3,(H2,37,40,49);/q;+1/p-1.
What are the key properties of sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate?
sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate has a molecular weight of 695.69 g/mol, XLogP of 2.13, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6'-hydroxy-5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate is sourced from PubChem (CID 135783060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).