4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid

C12H11NO2S2 — CID 91969573

IUPAC4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid
SMILESCn1cc(Cc2ccc(C(=O)O)cc2)sc1=S
InChIInChI=1S/C12H11NO2S2/c1-13-7-10(17-12(13)16)6-8-2-4-9(5-3-8)11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyXBBZXHQYBCMHML-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.11
Rot. Bonds3

About 4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid

4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid (PubChem CID 91969573) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid
PubChem CID91969573
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Name4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid
SMILESCn1cc(Cc2ccc(C(=O)O)cc2)sc1=S
InChIInChI=1S/C12H11NO2S2/c1-13-7-10(17-12(13)16)6-8-2-4-9(5-3-8)11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyXBBZXHQYBCMHML-UHFFFAOYSA-N
XLogP3.11
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromothiophen-2-yl)methyl]benzoic acid
CID 116927184
4-[(5-cyanothiophen-2-yl)methyl]benzoic acid
CID 167136872
4-[[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]benzoic acid
CID 174501103
silver;terephthalic acid;zinc
CID 88512761
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
4-[2-(methylamino)-2-oxoethyl]benzoic acid
CID 139022603
terephthalic acid
CID 160582437
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
4-[(4-cyanothiophen-2-yl)methyl]benzoic acid
CID 66622007
4-ethylbenzoic acid;formaldehyde
CID 155718391
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid
CID 19980713

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid (CID 91969573) is 4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid is Cn1cc(Cc2ccc(C(=O)O)cc2)sc1=S.
What is the InChIKey of 4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid?
The InChIKey is XBBZXHQYBCMHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S2/c1-13-7-10(17-12(13)16)6-8-2-4-9(5-3-8)11(14)15/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid?
4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid has a molecular weight of 265.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methyl]benzoic acid is sourced from PubChem (CID 91969573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).