5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid

C16H13NO3S3 — CID 141025732

IUPAC5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)cc1-c1nc(COc2ccccc2)cs1
InChIInChI=1S/C16H13NO3S3/c1-21-16-12(7-13(23-16)15(18)19)14-17-10(9-22-14)8-20-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyGDZUQTATFKARAE-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.87
Rot. Bonds6

About 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid

5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid (PubChem CID 141025732) has the molecular formula C16H13NO3S3 and a molecular weight of 363.49 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
PubChem CID141025732
Molecular FormulaC16H13NO3S3
Molecular Weight363.49 g/mol
Exact Mass363.01
IUPAC Name5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)cc1-c1nc(COc2ccccc2)cs1
InChIInChI=1S/C16H13NO3S3/c1-21-16-12(7-13(23-16)15(18)19)14-17-10(9-22-14)8-20-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyGDZUQTATFKARAE-UHFFFAOYSA-N
XLogP4.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
CID 91607211
3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole
CID 67836859
5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70157374
2-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]acetic acid
CID 86776513
4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]thiophene-2-carboxylic acid
CID 66437775
methyl 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 51173434
2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazole
CID 134051441
methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18537443
2-(1-methylpyrazol-4-yl)-4-(phenoxymethyl)-1,3-thiazole
CID 47287665
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid
CID 70842823
4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537383
methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
CID 18537216

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid (CID 141025732) is 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid is CSc1sc(C(=O)O)cc1-c1nc(COc2ccccc2)cs1.
What is the InChIKey of 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid?
The InChIKey is GDZUQTATFKARAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S3/c1-21-16-12(7-13(23-16)15(18)19)14-17-10(9-22-14)8-20-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,18,19).
What are the key properties of 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid?
5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid has a molecular weight of 363.49 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 141025732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).