4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid

C32H25F3N4O6S7 — CID 70208847

IUPAC4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(C)c1-c1nc(-c2ccc(N)cc2)cs1.CSc1sc(C(=O)O)cc1-c1nc(-c2ccc(NS(=O)(=O)C(F)(F)F)cc2)cs1
InChIInChI=1S/C16H11F3N2O4S4.C16H14N2O2S3/c1-26-15-10(6-12(28-15)14(22)23)13-20-11(7-27-13)8-2-4-9(5-3-8)21-29(24,25)16(17,18)19;1-8-12(16(21-2)23-13(8)15(19)20)14-18-11(7-22-14)9-3-5-10(17)6-4-9/h2-7,21H,1H3,(H,22,23);3-7H,17H2,1-2H3,(H,19,20)
InChIKeyOZOMIIOLGBGWJP-UHFFFAOYSA-N
MW843.04 g/mol
LogP10.07
Rot. Bonds10

About 4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid

4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid (PubChem CID 70208847) has the molecular formula C32H25F3N4O6S7 and a molecular weight of 843.04 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
PubChem CID70208847
Molecular FormulaC32H25F3N4O6S7
Molecular Weight843.04 g/mol
Exact Mass841.98
IUPAC Name4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(C)c1-c1nc(-c2ccc(N)cc2)cs1.CSc1sc(C(=O)O)cc1-c1nc(-c2ccc(NS(=O)(=O)C(F)(F)F)cc2)cs1
InChIInChI=1S/C16H11F3N2O4S4.C16H14N2O2S3/c1-26-15-10(6-12(28-15)14(22)23)13-20-11(7-27-13)8-2-4-9(5-3-8)21-29(24,25)16(17,18)19;1-8-12(16(21-2)23-13(8)15(19)20)14-18-11(7-22-14)9-3-5-10(17)6-4-9/h2-7,21H,1H3,(H,22,23);3-7H,17H2,1-2H3,(H,19,20)
InChIKeyOZOMIIOLGBGWJP-UHFFFAOYSA-N
XLogP10.07
TPSA172.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.04
LogP ≤ 510.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid (CID 70208847) is 4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid is CSc1sc(C(=O)O)c(C)c1-c1nc(-c2ccc(N)cc2)cs1.CSc1sc(C(=O)O)cc1-c1nc(-c2ccc(NS(=O)(=O)C(F)(F)F)cc2)cs1.
What is the InChIKey of 4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid?
The InChIKey is OZOMIIOLGBGWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4S4.C16H14N2O2S3/c1-26-15-10(6-12(28-15)14(22)23)13-20-11(7-27-13)8-2-4-9(5-3-8)21-29(24,25)16(17,18)19;1-8-12(16(21-2)23-13(8)15(19)20)14-18-11(7-22-14)9-3-5-10(17)6-4-9/h2-7,21H,1H3,(H,22,23);3-7H,17H2,1-2H3,(H,19,20).
What are the key properties of 4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid?
4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid has a molecular weight of 843.04 g/mol, XLogP of 10.07, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid;5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70208847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).