4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one

C12H11N3O2S2 — CID 106382466

IUPAC4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one
SMILESCOc1ccc2[nH]c(=S)n(Cc3csc(=O)[nH]3)c2c1
InChIInChI=1S/C12H11N3O2S2/c1-17-8-2-3-9-10(4-8)15(11(18)14-9)5-7-6-19-12(16)13-7/h2-4,6H,5H2,1H3,(H,13,16)(H,14,18)
InChIKeyMNHNWYJPUKWKDF-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.51
Rot. Bonds3

About 4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one

4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382466) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one
PubChem CID106382466
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Name4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one
SMILESCOc1ccc2[nH]c(=S)n(Cc3csc(=O)[nH]3)c2c1
InChIInChI=1S/C12H11N3O2S2/c1-17-8-2-3-9-10(4-8)15(11(18)14-9)5-7-6-19-12(16)13-7/h2-4,6H,5H2,1H3,(H,13,16)(H,14,18)
InChIKeyMNHNWYJPUKWKDF-UHFFFAOYSA-N
XLogP2.51
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382474
5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873431
5-methoxy-3-octyl-1H-benzimidazole-2-thione
CID 115569102
5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 113463947
N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide
CID 106338210
3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
CID 83112378
3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
CID 105419283
5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689043
CID 58223223
CID 58223223
6-methoxy-4-methyl-1H-quinoxaline-2,3-dione
CID 13437023
5-methoxy-3-[(2-methoxyphenyl)methyl]-1H-benzimidazol-2-one
CID 117208271
4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379499

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one (CID 106382466) is 4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one is COc1ccc2[nH]c(=S)n(Cc3csc(=O)[nH]3)c2c1.
What is the InChIKey of 4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is MNHNWYJPUKWKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c1-17-8-2-3-9-10(4-8)15(11(18)14-9)5-7-6-19-12(16)13-7/h2-4,6H,5H2,1H3,(H,13,16)(H,14,18).
What are the key properties of 4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one?
4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 293.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).