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

C13H11NO3S2 — CID 91402639

IUPACmethyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate
SMILESC=Cc1sc(=S)n(-c2ccc(C(=O)OC)cc2)c1O
InChIInChI=1S/C13H11NO3S2/c1-3-10-11(15)14(13(18)19-10)9-6-4-8(5-7-9)12(16)17-2/h3-7,15H,1H2,2H3
InChIKeyHXTUIQVWCIFGDN-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.40
Rot. Bonds3

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

methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate (PubChem CID 91402639) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate
PubChem CID91402639
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Namemethyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate
SMILESC=Cc1sc(=S)n(-c2ccc(C(=O)OC)cc2)c1O
InChIInChI=1S/C13H11NO3S2/c1-3-10-11(15)14(13(18)19-10)9-6-4-8(5-7-9)12(16)17-2/h3-7,15H,1H2,2H3
InChIKeyHXTUIQVWCIFGDN-UHFFFAOYSA-N
XLogP3.40
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.40
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-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 91266172
4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135653298
methyl 4-(ethenylamino)benzoate
CID 174407712
4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135841282
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoate
CID 123434657
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
methyl 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
CID 86138237
ethene;4-methoxycarbonylbenzenecarboperoxoic acid
CID 87669855
CID 159177716
CID 159177716
methyl 4-[(3S)-pent-1-en-3-yl]benzoate
CID 11344737
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate?
The IUPAC name of methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate (CID 91402639) is methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate?
The canonical SMILES for methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate is C=Cc1sc(=S)n(-c2ccc(C(=O)OC)cc2)c1O.
What is the InChIKey of methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate?
The InChIKey is HXTUIQVWCIFGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S2/c1-3-10-11(15)14(13(18)19-10)9-6-4-8(5-7-9)12(16)17-2/h3-7,15H,1H2,2H3.
What are the key properties of methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate?
methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate has a molecular weight of 293.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate is sourced from PubChem (CID 91402639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).