methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate

C12H11NO2S2 — CID 82161685

IUPACmethyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2sc(=S)[nH]c2C)cc1
InChIInChI=1S/C12H11NO2S2/c1-7-10(17-12(16)13-7)8-3-5-9(6-4-8)11(14)15-2/h3-6H,1-2H3,(H,13,16)
InChIKeyCPSOBMGWZDASAM-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.57
Rot. Bonds2

About methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate

methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate (PubChem CID 82161685) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate
PubChem CID82161685
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Namemethyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2sc(=S)[nH]c2C)cc1
InChIInChI=1S/C12H11NO2S2/c1-7-10(17-12(16)13-7)8-3-5-9(6-4-8)11(14)15-2/h3-6H,1-2H3,(H,13,16)
InChIKeyCPSOBMGWZDASAM-UHFFFAOYSA-N
XLogP3.57
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
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 methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate?
The IUPAC name of methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate (CID 82161685) is methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate.
What is the SMILES notation for methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate?
The canonical SMILES for methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate is COC(=O)c1ccc(-c2sc(=S)[nH]c2C)cc1.
What is the InChIKey of methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate?
The InChIKey is CPSOBMGWZDASAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S2/c1-7-10(17-12(16)13-7)8-3-5-9(6-4-8)11(14)15-2/h3-6H,1-2H3,(H,13,16).
What are the key properties of methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate?
methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate has a molecular weight of 265.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate is sourced from PubChem (CID 82161685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).