3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline

C15H13N3OS — CID 43755492

IUPAC3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
SMILESC#Cc1cccc(NCc2c(OC)nc3sccn23)c1
InChIInChI=1S/C15H13N3OS/c1-3-11-5-4-6-12(9-11)16-10-13-14(19-2)17-15-18(13)7-8-20-15/h1,4-9,16H,10H2,2H3
InChIKeyTZSHTPVMVDFLJV-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.00
Rot. Bonds4

About 3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline

3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline (PubChem CID 43755492) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
PubChem CID43755492
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
SMILESC#Cc1cccc(NCc2c(OC)nc3sccn23)c1
InChIInChI=1S/C15H13N3OS/c1-3-11-5-4-6-12(9-11)16-10-13-14(19-2)17-15-18(13)7-8-20-15/h1,4-9,16H,10H2,2H3
InChIKeyTZSHTPVMVDFLJV-UHFFFAOYSA-N
XLogP3.00
TPSA38.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47151104
3-bromo-4-fluoro-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 104776088
3-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]benzonitrile
CID 43762471
N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,5-dimethylaniline
CID 43765886
N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43769303
3-iodo-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 43773324
N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 43758018
1-(2-ethylphenyl)-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]methanamine
CID 64681770
N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-phenylethanamine
CID 43761861
2-methoxy-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 43756272
tert-butyl N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]carbamate
CID 107237222
3-methoxy-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine
CID 43769566

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline?
The IUPAC name of 3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline (CID 43755492) is 3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline is C#Cc1cccc(NCc2c(OC)nc3sccn23)c1.
What is the InChIKey of 3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline?
The InChIKey is TZSHTPVMVDFLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-3-11-5-4-6-12(9-11)16-10-13-14(19-2)17-15-18(13)7-8-20-15/h1,4-9,16H,10H2,2H3.
What are the key properties of 3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline?
3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline has a molecular weight of 283.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 43755492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).