2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H11BrN2O2S — CID 80570494

IUPAC2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2ccc(Br)cc2)sc1C(=O)O
InChIInChI=1S/C12H11BrN2O2S/c1-7-10(11(16)17)18-12(15-7)14-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyMJVPSSLOFRFWJE-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.52
Rot. Bonds4

About 2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 80570494) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID80570494
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2ccc(Br)cc2)sc1C(=O)O
InChIInChI=1S/C12H11BrN2O2S/c1-7-10(11(16)17)18-12(15-7)14-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyMJVPSSLOFRFWJE-UHFFFAOYSA-N
XLogP3.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 80570494) is 2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NCc2ccc(Br)cc2)sc1C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MJVPSSLOFRFWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-7-10(11(16)17)18-12(15-7)14-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 327.20 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80570494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).