5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid

C11H9NO3S2 — CID 53271857

IUPAC5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccccc1-c1sc(=S)[nH]c1C(=O)O
InChIInChI=1S/C11H9NO3S2/c1-15-7-5-3-2-4-6(7)9-8(10(13)14)12-11(16)17-9/h2-5H,1H3,(H,12,16)(H,13,14)
InChIKeyNNIPJOOAYZFAPF-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.18
Rot. Bonds3

About 5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid

5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid (PubChem CID 53271857) has the molecular formula C11H9NO3S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid
PubChem CID53271857
Molecular FormulaC11H9NO3S2
Molecular Weight267.33 g/mol
Exact Mass267.00
IUPAC Name5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccccc1-c1sc(=S)[nH]c1C(=O)O
InChIInChI=1S/C11H9NO3S2/c1-15-7-5-3-2-4-6(7)9-8(10(13)14)12-11(16)17-9/h2-5H,1H3,(H,12,16)(H,13,14)
InChIKeyNNIPJOOAYZFAPF-UHFFFAOYSA-N
XLogP3.18
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
CID 53271325
3-amino-4-(2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 82082687
2-amino-4-(2-methoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 82475427
2-(2-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid
CID 121001392
3-amino-5-(2-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034428
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
5-(2-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 22507236
2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
5-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 116824039
5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 117224670
5,6-bis(2-methoxyphenyl)tetrathiine
CID 101437216
3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
CID 94771493

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid (CID 53271857) is 5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid is COc1ccccc1-c1sc(=S)[nH]c1C(=O)O.
What is the InChIKey of 5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid?
The InChIKey is NNIPJOOAYZFAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S2/c1-15-7-5-3-2-4-6(7)9-8(10(13)14)12-11(16)17-9/h2-5H,1H3,(H,12,16)(H,13,14).
What are the key properties of 5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid?
5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 53271857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).