tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate

C13H15N3O4S — CID 140526433

IUPACtert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=S)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H15N3O4S/c1-13(2,3)20-11(17)7-15-10-5-4-8(16(18)19)6-9(10)14-12(15)21/h4-6H,7H2,1-3H3,(H,14,21)
InChIKeyMMFSSQGINSTVBV-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate

tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate (PubChem CID 140526433) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate
PubChem CID140526433
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Nametert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=S)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H15N3O4S/c1-13(2,3)20-11(17)7-15-10-5-4-8(16(18)19)6-9(10)14-12(15)21/h4-6H,7H2,1-3H3,(H,14,21)
InChIKeyMMFSSQGINSTVBV-UHFFFAOYSA-N
XLogP2.95
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 90953748
3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione
CID 56666495
tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate
CID 140526436
3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one
CID 19811332
tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 160996724
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 23266454
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate
CID 146799252
tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate
CID 54364895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate (CID 140526433) is tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1c(=S)[nH]c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The InChIKey is MMFSSQGINSTVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-13(2,3)20-11(17)7-15-10-5-4-8(16(18)19)6-9(10)14-12(15)21/h4-6H,7H2,1-3H3,(H,14,21).
What are the key properties of tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate has a molecular weight of 309.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate is sourced from PubChem (CID 140526433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).