4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one

C12H13BrN2O2S — CID 114181350

IUPAC4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCOc1ccc(CNCc2csc(=O)[nH]2)cc1Br
InChIInChI=1S/C12H13BrN2O2S/c1-17-11-3-2-8(4-10(11)13)5-14-6-9-7-18-12(16)15-9/h2-4,7,14H,5-6H2,1H3,(H,15,16)
InChIKeyNDZFDMSMZKKQRB-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.50
Rot. Bonds5

About 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one

4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 114181350) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID114181350
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCOc1ccc(CNCc2csc(=O)[nH]2)cc1Br
InChIInChI=1S/C12H13BrN2O2S/c1-17-11-3-2-8(4-10(11)13)5-14-6-9-7-18-12(16)15-9/h2-4,7,14H,5-6H2,1H3,(H,15,16)
InChIKeyNDZFDMSMZKKQRB-UHFFFAOYSA-N
XLogP2.50
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380450
3-bromo-4-methoxy-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 103774906
4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380010
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381742
4-[[(3-propan-2-yloxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380417
N-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]acetamide
CID 106379644
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615657
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one (CID 114181350) is 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one is COc1ccc(CNCc2csc(=O)[nH]2)cc1Br.
What is the InChIKey of 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is NDZFDMSMZKKQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-17-11-3-2-8(4-10(11)13)5-14-6-9-7-18-12(16)15-9/h2-4,7,14H,5-6H2,1H3,(H,15,16).
What are the key properties of 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 329.22 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 114181350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).