lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate

C12H10LiN3O6S — CID 155823011

IUPAClithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate
SMILESCc1nc(NC(=O)CCC(=O)[O-])sc1-c1ccc([N+](=O)[O-])o1.[Li+]
InChIInChI=1S/C12H11N3O6S.Li/c1-6-11(7-2-4-9(21-7)15(19)20)22-12(13-6)14-8(16)3-5-10(17)18;/h2,4H,3,5H2,1H3,(H,17,18)(H,13,14,16);/q;+1/p-1
InChIKeyAOCANRTWUJKZFI-UHFFFAOYSA-M
MW331.24 g/mol
LogP-1.91
Rot. Bonds6

About lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate

lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate (PubChem CID 155823011) has the molecular formula C12H10LiN3O6S and a molecular weight of 331.24 g/mol. Its IUPAC name is lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namelithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate
PubChem CID155823011
Molecular FormulaC12H10LiN3O6S
Molecular Weight331.24 g/mol
Exact Mass331.05
IUPAC Namelithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate
SMILESCc1nc(NC(=O)CCC(=O)[O-])sc1-c1ccc([N+](=O)[O-])o1.[Li+]
InChIInChI=1S/C12H11N3O6S.Li/c1-6-11(7-2-4-9(21-7)15(19)20)22-12(13-6)14-8(16)3-5-10(17)18;/h2,4H,3,5H2,1H3,(H,17,18)(H,13,14,16);/q;+1/p-1
InChIKeyAOCANRTWUJKZFI-UHFFFAOYSA-M
XLogP-1.91
TPSA138.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-5-(5-methylsulfonylfuran-2-yl)-1,3-thiazol-2-yl]acetamide
CID 143638089
N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]acetamide
CID 10753
N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide
CID 43836966
3-(5-methylfuran-2-yl)-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 43837043
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541940
N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 25366906
N-[5-[5-[(3,5-dichlorophenyl)methylsulfamoyl]furan-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 59362171
ethane;ethyl 5-[2-(cyclobutanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]furan-2-carboxylate
CID 143638090
2-chloro-N-[[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]carbamoyl]acetamide
CID 121215868
1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea
CID 18322909
N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 55610699
N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 137463397

Frequently Asked Questions

What is the IUPAC name of lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate?
The IUPAC name of lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate (CID 155823011) is lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate is Cc1nc(NC(=O)CCC(=O)[O-])sc1-c1ccc([N+](=O)[O-])o1.[Li+].
What is the InChIKey of lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate?
The InChIKey is AOCANRTWUJKZFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N3O6S.Li/c1-6-11(7-2-4-9(21-7)15(19)20)22-12(13-6)14-8(16)3-5-10(17)18;/h2,4H,3,5H2,1H3,(H,17,18)(H,13,14,16);/q;+1/p-1.
What are the key properties of lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate?
lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate has a molecular weight of 331.24 g/mol, XLogP of -1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[[4-methyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 155823011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).