2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate

C18H14BrN2O2S- — CID 2175811

IUPAC2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
SMILESCc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)[O-])cc1
InChIInChI=1S/C18H15BrN2O2S/c1-11-2-4-12(5-3-11)17-15(10-16(22)23)24-18(21-17)20-14-8-6-13(19)7-9-14/h2-9H,10H2,1H3,(H,20,21)(H,22,23)/p-1
InChIKeyJRJMBQCIJBDRIL-UHFFFAOYSA-M
MW402.29 g/mol
LogP3.92
Rot. Bonds5

About 2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate

2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate (PubChem CID 2175811) has the molecular formula C18H14BrN2O2S- and a molecular weight of 402.29 g/mol. Its IUPAC name is 2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Name2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
PubChem CID2175811
Molecular FormulaC18H14BrN2O2S-
Molecular Weight402.29 g/mol
Exact Mass401.00
IUPAC Name2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
SMILESCc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)[O-])cc1
InChIInChI=1S/C18H15BrN2O2S/c1-11-2-4-12(5-3-11)17-15(10-16(22)23)24-18(21-17)20-14-8-6-13(19)7-9-14/h2-9H,10H2,1H3,(H,20,21)(H,22,23)/p-1
InChIKeyJRJMBQCIJBDRIL-UHFFFAOYSA-M
XLogP3.92
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate?
The IUPAC name of 2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate (CID 2175811) is 2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for 2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate?
The canonical SMILES for 2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate is Cc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate?
The InChIKey is JRJMBQCIJBDRIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15BrN2O2S/c1-11-2-4-12(5-3-11)17-15(10-16(22)23)24-18(21-17)20-14-8-6-13(19)7-9-14/h2-9H,10H2,1H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate?
2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate has a molecular weight of 402.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 2175811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).