3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide

C22H23N5O3S — CID 135992659

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide
SMILESCCC(NC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C22H23N5O3S/c1-2-17(22-24-14-18(26-22)15-8-4-3-5-9-15)25-20(28)12-13-23-21-16-10-6-7-11-19(16)31(29,30)27-21/h3-11,14,17H,2,12-13H2,1H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyBJXMNUSXFUHYRH-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.77
Rot. Bonds7

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide (PubChem CID 135992659) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide
PubChem CID135992659
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide
SMILESCCC(NC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C22H23N5O3S/c1-2-17(22-24-14-18(26-22)15-8-4-3-5-9-15)25-20(28)12-13-23-21-16-10-6-7-11-19(16)31(29,30)27-21/h3-11,14,17H,2,12-13H2,1H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyBJXMNUSXFUHYRH-UHFFFAOYSA-N
XLogP2.77
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 135905206
N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]-3-propan-2-yloxypropanamide
CID 94814571
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylbutyl)propanamide
CID 137266025
3-(2-methoxyethoxy)-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide
CID 51099230
3-(2-methoxyethoxy)-N-[(1R)-1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide
CID 94821044
N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]-3-(pyrimidin-2-ylamino)propanamide
CID 51128542
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide
CID 136718557
N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135883723
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135877171

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide (CID 135992659) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide is CCC(NC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide?
The InChIKey is BJXMNUSXFUHYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-2-17(22-24-14-18(26-22)15-8-4-3-5-9-15)25-20(28)12-13-23-21-16-10-6-7-11-19(16)31(29,30)27-21/h3-11,14,17H,2,12-13H2,1H3,(H,23,27)(H,24,26)(H,25,28).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide has a molecular weight of 437.53 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide is sourced from PubChem (CID 135992659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).