(1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C17H13N3O2S2 — CID 90538029

IUPAC(1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCn1cnc2cc(OC(=O)CSc3nc4ccccc4s3)ccc21
InChIInChI=1S/C17H13N3O2S2/c1-20-10-18-13-8-11(6-7-14(13)20)22-16(21)9-23-17-19-12-4-2-3-5-15(12)24-17/h2-8,10H,9H2,1H3
InChIKeyVVAQXPXZAUWHTE-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.88
Rot. Bonds4

About (1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

(1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 90538029) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID90538029
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name(1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESCn1cnc2cc(OC(=O)CSc3nc4ccccc4s3)ccc21
InChIInChI=1S/C17H13N3O2S2/c1-20-10-18-13-8-11(6-7-14(13)20)22-16(21)9-23-17-19-12-4-2-3-5-15(12)24-17/h2-8,10H,9H2,1H3
InChIKeyVVAQXPXZAUWHTE-UHFFFAOYSA-N
XLogP3.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-methylbenzimidazol-5-yl) 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 90538252
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899054
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
(1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate
CID 90538082
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7716092
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 7465381
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898916

Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of (1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 90538029) is (1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is Cn1cnc2cc(OC(=O)CSc3nc4ccccc4s3)ccc21.
What is the InChIKey of (1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is VVAQXPXZAUWHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-20-10-18-13-8-11(6-7-14(13)20)22-16(21)9-23-17-19-12-4-2-3-5-15(12)24-17/h2-8,10H,9H2,1H3.
What are the key properties of (1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
(1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 355.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl) 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 90538029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).