4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one

C14H13BrN2O2S — CID 106379933

IUPAC4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESC#CCOc1ccc(Br)cc1CNCc1csc(=O)[nH]1
InChIInChI=1S/C14H13BrN2O2S/c1-2-5-19-13-4-3-11(15)6-10(13)7-16-8-12-9-20-14(18)17-12/h1,3-4,6,9,16H,5,7-8H2,(H,17,18)
InChIKeyXORVPSYOHSASNL-UHFFFAOYSA-N
MW353.24 g/mol
LogP2.50
Rot. Bonds6

About 4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one

4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379933) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379933
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESC#CCOc1ccc(Br)cc1CNCc1csc(=O)[nH]1
InChIInChI=1S/C14H13BrN2O2S/c1-2-5-19-13-4-3-11(15)6-10(13)7-16-8-12-9-20-14(18)17-12/h1,3-4,6,9,16H,5,7-8H2,(H,17,18)
InChIKeyXORVPSYOHSASNL-UHFFFAOYSA-N
XLogP2.50
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(5-bromo-2-prop-2-ynoxyphenyl)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

1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700599
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60979432
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
CID 103731414
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide
CID 115593652
N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 60957191

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one (CID 106379933) is 4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one is C#CCOc1ccc(Br)cc1CNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is XORVPSYOHSASNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-2-5-19-13-4-3-11(15)6-10(13)7-16-8-12-9-20-14(18)17-12/h1,3-4,6,9,16H,5,7-8H2,(H,17,18).
What are the key properties of 4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 353.24 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).