[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate

C18H15BrN2O2S — CID 7662860

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3cccc(Br)c3)cs2)cc1
InChIInChI=1S/C18H15BrN2O2S/c1-12-5-7-15(8-6-12)20-18-21-16(11-24-18)10-23-17(22)13-3-2-4-14(19)9-13/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyQCRSTBPRKUYZAG-UHFFFAOYSA-N
MW403.30 g/mol
LogP5.31
Rot. Bonds5

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate (PubChem CID 7662860) has the molecular formula C18H15BrN2O2S and a molecular weight of 403.30 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
PubChem CID7662860
Molecular FormulaC18H15BrN2O2S
Molecular Weight403.30 g/mol
Exact Mass402.00
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3cccc(Br)c3)cs2)cc1
InChIInChI=1S/C18H15BrN2O2S/c1-12-5-7-15(8-6-12)20-18-21-16(11-24-18)10-23-17(22)13-3-2-4-14(19)9-13/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyQCRSTBPRKUYZAG-UHFFFAOYSA-N
XLogP5.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.30
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7866099
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate
CID 7175653
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 16509106
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate
CID 7507067
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2552631
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 18272602
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500497

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate (CID 7662860) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate is Cc1ccc(Nc2nc(COC(=O)c3cccc(Br)c3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate?
The InChIKey is QCRSTBPRKUYZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2S/c1-12-5-7-15(8-6-12)20-18-21-16(11-24-18)10-23-17(22)13-3-2-4-14(19)9-13/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate has a molecular weight of 403.30 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate is sourced from PubChem (CID 7662860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).