7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one

C21H20N4OS — CID 157287435

IUPAC7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one
SMILESC=C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc2[nH]c(=O)sc12
InChIInChI=1S/C21H20N4OS/c1-14(22)10-19-18(11-15-6-3-2-4-7-15)23-13-25(19)12-16-8-5-9-17-20(16)27-21(26)24-17/h2-9,13H,1,10-12,22H2,(H,24,26)
InChIKeyDDPJGUMEOMVWCT-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.44
Rot. Bonds6

About 7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one

7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one (PubChem CID 157287435) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one
PubChem CID157287435
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one
SMILESC=C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc2[nH]c(=O)sc12
InChIInChI=1S/C21H20N4OS/c1-14(22)10-19-18(11-15-6-3-2-4-7-15)23-13-25(19)12-16-8-5-9-17-20(16)27-21(26)24-17/h2-9,13H,1,10-12,22H2,(H,24,26)
InChIKeyDDPJGUMEOMVWCT-UHFFFAOYSA-N
XLogP3.44
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one with MolForge

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Related Compounds

2-[5-benzyl-3-[(2-oxo-3H-1,3-benzothiazol-5-yl)methyl]imidazol-4-yl]acetamide
CID 134376802
3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline
CID 157330258
2-[5-benzyl-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide
CID 134376861
2-[3-(2H-benzotriazol-5-ylmethyl)-5-benzylimidazol-4-yl]acetamide
CID 134376759
2-[5-benzyl-3-[(2-oxo-3H-1,3-benzothiazol-6-yl)methyl]imidazol-4-yl]acetamide;2-[5-benzyl-3-[(2-oxo-3H-1-benzothiophen-4-yl)methyl]imidazol-4-yl]acetamide;6-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;7-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one;3-[1-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzothiazol-7-yl)-4-phenylpiperazin-2-yl]propanamide;3-[1-(2-oxo-3H-1,3-benzoxazol-5-yl)-4-phenylpiperazin-2-yl]propanamide
CID 162034921
3-[[5-(2-aminoprop-2-enyl)-4-[(5-methyl-1H-pyrazol-4-yl)methyl]imidazol-1-yl]methyl]phenol;4-[5-benzyl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]butan-2-one;3-[[4-benzyl-5-(2-methylpropyl)imidazol-1-yl]methyl]phenol;2-[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]acetamide;4-[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]butan-2-one;3-[[5-(2-hydroxypropyl)-4-(5-methyl-1H-pyrazol-4-yl)imidazol-1-yl]methyl]phenol
CID 160849119
3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol
CID 159562587
3-[5-benzyl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]-5-methylidenepyrrol-2-one
CID 158216611
CID 159681169
CID 159681169
3-(3,5-dibenzylimidazol-4-yl)pyrrolidine-2,5-dione
CID 139337813
4-hydroxy-5-[[4-(2-phenylethyl)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91934054
3-benzyl-1H-indole-2-carboxamide
CID 70180298

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one (CID 157287435) is 7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one is C=C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc2[nH]c(=O)sc12.
What is the InChIKey of 7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is DDPJGUMEOMVWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-14(22)10-19-18(11-15-6-3-2-4-7-15)23-13-25(19)12-16-8-5-9-17-20(16)27-21(26)24-17/h2-9,13H,1,10-12,22H2,(H,24,26).
What are the key properties of 7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one?
7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 376.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 157287435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).