propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate

C15H18FN3O3S — CID 102559668

IUPACpropan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate
SMILESCC(C)OC(=O)C(C)N(C)C(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C15H18FN3O3S/c1-7(2)22-14(21)8(3)19(4)13(20)10-5-9(16)6-11-12(10)18-15(23)17-11/h5-8H,1-4H3,(H2,17,18,23)
InChIKeyWJACIYFOCDKBMN-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.78
Rot. Bonds4

About propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate

propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate (PubChem CID 102559668) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate
PubChem CID102559668
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Namepropan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate
SMILESCC(C)OC(=O)C(C)N(C)C(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C15H18FN3O3S/c1-7(2)22-14(21)8(3)19(4)13(20)10-5-9(16)6-11-12(10)18-15(23)17-11/h5-8H,1-4H3,(H2,17,18,23)
InChIKeyWJACIYFOCDKBMN-UHFFFAOYSA-N
XLogP2.78
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate?
The IUPAC name of propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate (CID 102559668) is propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate.
What is the SMILES notation for propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate?
The canonical SMILES for propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate is CC(C)OC(=O)C(C)N(C)C(=O)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate?
The InChIKey is WJACIYFOCDKBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c1-7(2)22-14(21)8(3)19(4)13(20)10-5-9(16)6-11-12(10)18-15(23)17-11/h5-8H,1-4H3,(H2,17,18,23).
What are the key properties of propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate?
propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate has a molecular weight of 339.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate is sourced from PubChem (CID 102559668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).