2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide

C11H10BrN3O2S — CID 81494297

IUPAC2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2cccc(Br)c2O)cs1
InChIInChI=1S/C11H10BrN3O2S/c12-6-2-1-3-7(10(6)16)15-11(17)8-5-18-9(4-13)14-8/h1-3,5,16H,4,13H2,(H,15,17)
InChIKeyLTBKQPABYQDPKR-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.32
Rot. Bonds3

About 2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 81494297) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID81494297
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2cccc(Br)c2O)cs1
InChIInChI=1S/C11H10BrN3O2S/c12-6-2-1-3-7(10(6)16)15-11(17)8-5-18-9(4-13)14-8/h1-3,5,16H,4,13H2,(H,15,17)
InChIKeyLTBKQPABYQDPKR-UHFFFAOYSA-N
XLogP2.32
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxamide
CID 66375672
2-(aminomethyl)-N-(2-chloro-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66377243
2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide
CID 113266598
2-(aminomethyl)-N-(2-cyanophenyl)-1,3-thiazole-4-carboxamide
CID 66375860
2-(aminomethyl)-N-(2-methylquinolin-8-yl)-1,3-thiazole-4-carboxamide
CID 66379840
2-(aminomethyl)-N-(2-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide
CID 66376858
2-(aminomethyl)-N-(2-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66378018
2-(aminomethyl)-N-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66376075
2-(aminomethyl)-N-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66375890
2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66376863
2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide
CID 114259758
2-(aminomethyl)-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119819440

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 81494297) is 2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)Nc2cccc(Br)c2O)cs1.
What is the InChIKey of 2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LTBKQPABYQDPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c12-6-2-1-3-7(10(6)16)15-11(17)8-5-18-9(4-13)14-8/h1-3,5,16H,4,13H2,(H,15,17).
What are the key properties of 2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 328.19 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 81494297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).