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

C11H9NO3S2 — CID 91313197

IUPACmethyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate
SMILESCOC(=O)c1cccc(-n2c(O)csc2=S)c1
InChIInChI=1S/C11H9NO3S2/c1-15-10(14)7-3-2-4-8(5-7)12-9(13)6-17-11(12)16/h2-6,13H,1H3
InChIKeyBTAIOLBEORTGFQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.76
Rot. Bonds2

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

methyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate (PubChem CID 91313197) has the molecular formula C11H9NO3S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate
PubChem CID91313197
Molecular FormulaC11H9NO3S2
Molecular Weight267.33 g/mol
Exact Mass267.00
IUPAC Namemethyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate
SMILESCOC(=O)c1cccc(-n2c(O)csc2=S)c1
InChIInChI=1S/C11H9NO3S2/c1-15-10(14)7-3-2-4-8(5-7)12-9(13)6-17-11(12)16/h2-6,13H,1H3
InChIKeyBTAIOLBEORTGFQ-UHFFFAOYSA-N
XLogP2.76
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.76
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

4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione
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CID 70265363
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CID 159558349
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methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
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azane;dimethyl benzene-1,3-dicarboxylate;hydron
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methyl 3-[3-(3-methoxycarbonylphenyl)-2-methylidene-4,5-dioxoimidazolidin-1-yl]benzoate
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methyl 3-(4,5-dimethylimidazol-1-yl)benzoate
CID 71378704
methyl 3-isocyanobenzoate
CID 2759890
methyl 3-(4-butanoylpiperazin-1-yl)benzoate
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CID 141161922

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate?
The IUPAC name of methyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate (CID 91313197) is methyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate.
What is the SMILES notation for methyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate?
The canonical SMILES for methyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate is COC(=O)c1cccc(-n2c(O)csc2=S)c1.
What is the InChIKey of methyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate?
The InChIKey is BTAIOLBEORTGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S2/c1-15-10(14)7-3-2-4-8(5-7)12-9(13)6-17-11(12)16/h2-6,13H,1H3.
What are the key properties of methyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate?
methyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate has a molecular weight of 267.33 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate is sourced from PubChem (CID 91313197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).