2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine

C16H15N5O2S — CID 23330882

IUPAC2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(/C=C/CCN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C16H15N5O2S/c17-15(18)20-16-19-10(9-24-16)5-3-4-8-21-13(22)11-6-1-2-7-12(11)14(21)23/h1-3,5-7,9H,4,8H2,(H4,17,18,19,20)/b5-3+
InChIKeyJYZDMOZYYPUWKV-HWKANZROSA-N
MW341.40 g/mol
LogP1.75
Rot. Bonds5

About 2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine

2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 23330882) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine
PubChem CID23330882
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(/C=C/CCN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C16H15N5O2S/c17-15(18)20-16-19-10(9-24-16)5-3-4-8-21-13(22)11-6-1-2-7-12(11)14(21)23/h1-3,5-7,9H,4,8H2,(H4,17,18,19,20)/b5-3+
InChIKeyJYZDMOZYYPUWKV-HWKANZROSA-N
XLogP1.75
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione
CID 54124111
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-[(E)-4-(4-methoxyphenyl)but-3-enyl]isoindole-1,3-dione
CID 10566659
2-(3-thioxanthen-9-ylidenepropyl)isoindole-1,3-dione
CID 4311357
N'-[(Z)-[1-amino-3-(1,3-dioxoisoindol-2-yl)propylidene]amino]pentanediamide
CID 130439754
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate
CID 142133742
2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione
CID 175762428
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
[5-[2-[1-amino-3-(1,3-dioxoisoindol-2-yl)propylidene]hydrazinyl]-5-oxopentanoyl]azanium
CID 147032340
2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
CID 142691970
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4791353

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine (CID 23330882) is 2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(/C=C/CCN2C(=O)c3ccccc3C2=O)cs1.
What is the InChIKey of 2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is JYZDMOZYYPUWKV-HWKANZROSA-N. The full InChI is InChI=1S/C16H15N5O2S/c17-15(18)20-16-19-10(9-24-16)5-3-4-8-21-13(22)11-6-1-2-7-12(11)14(21)23/h1-3,5-7,9H,4,8H2,(H4,17,18,19,20)/b5-3+.
What are the key properties of 2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 341.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-4-(1,3-dioxoisoindol-2-yl)but-1-enyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 23330882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).