methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide

C16H13BrCl2N2O2S3 — CID 18537354

IUPACmethyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
SMILESBr.COC(=O)c1cc(-c2csc(Nc3cccc(Cl)c3Cl)n2)c(SC)s1
InChIInChI=1S/C16H12Cl2N2O2S3.BrH/c1-22-14(21)12-6-8(15(23-2)25-12)11-7-24-16(20-11)19-10-5-3-4-9(17)13(10)18;/h3-7H,1-2H3,(H,19,20);1H
InChIKeyFTMRMYAGMAPCQM-UHFFFAOYSA-N
MW512.30 g/mol
LogP7.01
Rot. Bonds5

About methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide

methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide (PubChem CID 18537354) has the molecular formula C16H13BrCl2N2O2S3 and a molecular weight of 512.30 g/mol. Its IUPAC name is methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
PubChem CID18537354
Molecular FormulaC16H13BrCl2N2O2S3
Molecular Weight512.30 g/mol
Exact Mass509.87
IUPAC Namemethyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
SMILESBr.COC(=O)c1cc(-c2csc(Nc3cccc(Cl)c3Cl)n2)c(SC)s1
InChIInChI=1S/C16H12Cl2N2O2S3.BrH/c1-22-14(21)12-6-8(15(23-2)25-12)11-7-24-16(20-11)19-10-5-3-4-9(17)13(10)18;/h3-7H,1-2H3,(H,19,20);1H
InChIKeyFTMRMYAGMAPCQM-UHFFFAOYSA-N
XLogP7.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.30
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide with MolForge

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Related Compounds

methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18537160
methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18536776
methyl 4-(2-amino-1,3-thiazol-4-yl)-5-methylsulfanylthiophene-2-carboxylate
CID 18537166
methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate
CID 18537201
methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate
CID 18536958
O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide
CID 86758678
methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18537443
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
CID 91607211
methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 113307015
methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
CID 18537216
methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18672194
methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide?
The IUPAC name of methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide (CID 18537354) is methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide.
What is the SMILES notation for methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide?
The canonical SMILES for methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide is Br.COC(=O)c1cc(-c2csc(Nc3cccc(Cl)c3Cl)n2)c(SC)s1.
What is the InChIKey of methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide?
The InChIKey is FTMRMYAGMAPCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2S3.BrH/c1-22-14(21)12-6-8(15(23-2)25-12)11-7-24-16(20-11)19-10-5-3-4-9(17)13(10)18;/h3-7H,1-2H3,(H,19,20);1H.
What are the key properties of methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide?
methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide has a molecular weight of 512.30 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide is sourced from PubChem (CID 18537354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).