sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate

C30H30N5NaO10S2 — CID 23665546

IUPACsodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate
SMILESCCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1.COC(=O)c1csc(C)c1S(=O)(=O)/N=C(\[O-])n1nc(OC)n(C)c1=O.[Na+]
InChIInChI=1S/C18H17NO3.C12H14N4O7S2.Na/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4;/h3-12H,2,13H2,1H3;5H,1-4H3,(H,14,18);/q;;+1/p-1
InChIKeyXLUCCNXZXOOILL-UHFFFAOYSA-M
MW707.72 g/mol
LogP-1.03
Rot. Bonds8

About sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate

sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate (PubChem CID 23665546) has the molecular formula C30H30N5NaO10S2 and a molecular weight of 707.72 g/mol. Its IUPAC name is sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate.

Molecular Properties

Compound Namesodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate
PubChem CID23665546
Molecular FormulaC30H30N5NaO10S2
Molecular Weight707.72 g/mol
Exact Mass707.13
IUPAC Namesodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate
SMILESCCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1.COC(=O)c1csc(C)c1S(=O)(=O)/N=C(\[O-])n1nc(OC)n(C)c1=O.[Na+]
InChIInChI=1S/C18H17NO3.C12H14N4O7S2.Na/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4;/h3-12H,2,13H2,1H3;5H,1-4H3,(H,14,18);/q;;+1/p-1
InChIKeyXLUCCNXZXOOILL-UHFFFAOYSA-M
XLogP-1.03
TPSA192.80 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.72
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate?
The IUPAC name of sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate (CID 23665546) is sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate.
What is the SMILES notation for sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate?
The canonical SMILES for sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate is CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1.COC(=O)c1csc(C)c1S(=O)(=O)/N=C(\[O-])n1nc(OC)n(C)c1=O.[Na+].
What is the InChIKey of sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate?
The InChIKey is XLUCCNXZXOOILL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17NO3.C12H14N4O7S2.Na/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4;/h3-12H,2,13H2,1H3;5H,1-4H3,(H,14,18);/q;;+1/p-1.
What are the key properties of sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate?
sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate has a molecular weight of 707.72 g/mol, XLogP of -1.03, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;(1Z)-3-methoxy-N-(4-methoxycarbonyl-2-methylthiophen-3-yl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboximidate is sourced from PubChem (CID 23665546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).