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

C23H21BrN2O2S3 — CID 18537160

IUPACmethyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
SMILESBr.COC(=O)c1cc(-c2csc(NC(c3ccccc3)c3ccccc3)n2)c(SC)s1
InChIInChI=1S/C23H20N2O2S3.BrH/c1-27-21(26)19-13-17(22(28-2)30-19)18-14-29-23(24-18)25-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-14,20H,1-2H3,(H,24,25);1H
InChIKeyINZKUCQKOZGYJB-UHFFFAOYSA-N
MW533.54 g/mol
LogP7.16
Rot. Bonds7

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

methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide (PubChem CID 18537160) has the molecular formula C23H21BrN2O2S3 and a molecular weight of 533.54 g/mol. Its IUPAC name is methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
PubChem CID18537160
Molecular FormulaC23H21BrN2O2S3
Molecular Weight533.54 g/mol
Exact Mass531.99
IUPAC Namemethyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
SMILESBr.COC(=O)c1cc(-c2csc(NC(c3ccccc3)c3ccccc3)n2)c(SC)s1
InChIInChI=1S/C23H20N2O2S3.BrH/c1-27-21(26)19-13-17(22(28-2)30-19)18-14-29-23(24-18)25-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-14,20H,1-2H3,(H,24,25);1H
InChIKeyINZKUCQKOZGYJB-UHFFFAOYSA-N
XLogP7.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18536776
methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate
CID 18537201
methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18537354
methyl 4-(2-amino-1,3-thiazol-4-yl)-5-methylsulfanylthiophene-2-carboxylate
CID 18537166
methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate
CID 18536958
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 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 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate
CID 57053883
5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
CID 141025710
4-(2-methoxyphenyl)-N-[(1S)-1-phenylethyl]-1,3-thiazol-2-amine
CID 2536248

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide?
The IUPAC name of methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide (CID 18537160) is methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide.
What is the SMILES notation for methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide?
The canonical SMILES for methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide is Br.COC(=O)c1cc(-c2csc(NC(c3ccccc3)c3ccccc3)n2)c(SC)s1.
What is the InChIKey of methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide?
The InChIKey is INZKUCQKOZGYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S3.BrH/c1-27-21(26)19-13-17(22(28-2)30-19)18-14-29-23(24-18)25-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-14,20H,1-2H3,(H,24,25);1H.
What are the key properties of methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide?
methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide has a molecular weight of 533.54 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide is sourced from PubChem (CID 18537160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).