methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate

C13H11N3O3S — CID 156856934

IUPACmethyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(=S)n(Cc3cnco3)c2c1
InChIInChI=1S/C13H11N3O3S/c1-18-12(17)8-2-3-10-11(4-8)16(13(20)15-10)6-9-5-14-7-19-9/h2-5,7H,6H2,1H3,(H,15,20)
InChIKeyVUKGKBQROIAKKE-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.52
Rot. Bonds3

About methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate

methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate (PubChem CID 156856934) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate
PubChem CID156856934
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Namemethyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(=S)n(Cc3cnco3)c2c1
InChIInChI=1S/C13H11N3O3S/c1-18-12(17)8-2-3-10-11(4-8)16(13(20)15-10)6-9-5-14-7-19-9/h2-5,7H,6H2,1H3,(H,15,20)
InChIKeyVUKGKBQROIAKKE-UHFFFAOYSA-N
XLogP2.52
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate
CID 156856886
methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate
CID 166039175
ethane;methyl 3-methyl-4-(1,3-oxazol-5-ylmethylsulfonyl)benzoate
CID 172616052
methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585656
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469
methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4641991
5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 114186474
5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 115469800
methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585654
methyl 3-(4-fluorophenyl)-2-oxo-1H-benzimidazole-5-carboxylate
CID 164735105
methyl 4-oxo-1-pentyl-5H-imidazo[1,5-a]quinoxaline-8-carboxylate
CID 141205828
methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate
CID 86596758

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate (CID 156856934) is methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate is COC(=O)c1ccc2[nH]c(=S)n(Cc3cnco3)c2c1.
What is the InChIKey of methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate?
The InChIKey is VUKGKBQROIAKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-18-12(17)8-2-3-10-11(4-8)16(13(20)15-10)6-9-5-14-7-19-9/h2-5,7H,6H2,1H3,(H,15,20).
What are the key properties of methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate?
methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate has a molecular weight of 289.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-oxazol-5-ylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 156856934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).