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

C23H21BrN2O2S3 — CID 18536776

IUPACmethyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
SMILESBr.COC(=O)c1cc(-c2csc(Nc3ccc(Cc4ccccc4)cc3)n2)c(SC)s1
InChIInChI=1S/C23H20N2O2S3.BrH/c1-27-21(26)20-13-18(22(28-2)30-20)19-14-29-23(25-19)24-17-10-8-16(9-11-17)12-15-6-4-3-5-7-15;/h3-11,13-14H,12H2,1-2H3,(H,24,25);1H
InChIKeyMNMKOVVOMZRUMP-UHFFFAOYSA-N
MW533.54 g/mol
LogP7.29
Rot. Bonds7

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

methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide (PubChem CID 18536776) has the molecular formula C23H21BrN2O2S3 and a molecular weight of 533.54 g/mol. Its IUPAC name is methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
PubChem CID18536776
Molecular FormulaC23H21BrN2O2S3
Molecular Weight533.54 g/mol
Exact Mass531.99
IUPAC Namemethyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
SMILESBr.COC(=O)c1cc(-c2csc(Nc3ccc(Cc4ccccc4)cc3)n2)c(SC)s1
InChIInChI=1S/C23H20N2O2S3.BrH/c1-27-21(26)20-13-18(22(28-2)30-20)19-14-29-23(25-19)24-17-10-8-16(9-11-17)12-15-6-4-3-5-7-15;/h3-11,13-14H,12H2,1-2H3,(H,24,25);1H
InChIKeyMNMKOVVOMZRUMP-UHFFFAOYSA-N
XLogP7.29
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 ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide?
The IUPAC name of methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide (CID 18536776) is methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide.
What is the SMILES notation for methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide?
The canonical SMILES for methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide is Br.COC(=O)c1cc(-c2csc(Nc3ccc(Cc4ccccc4)cc3)n2)c(SC)s1.
What is the InChIKey of methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide?
The InChIKey is MNMKOVVOMZRUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S3.BrH/c1-27-21(26)20-13-18(22(28-2)30-20)19-14-29-23(25-19)24-17-10-8-16(9-11-17)12-15-6-4-3-5-7-15;/h3-11,13-14H,12H2,1-2H3,(H,24,25);1H.
What are the key properties of methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide?
methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide has a molecular weight of 533.54 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide is sourced from PubChem (CID 18536776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).