2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione

C16H16N3O3S+ — CID 87563404

IUPAC2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione
SMILESCCC(C(=O)C[n+]1ccsc1N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H15N3O3S/c1-2-12(13(20)9-18-7-8-23-16(18)17)19-14(21)10-5-3-4-6-11(10)15(19)22/h3-8,12,17H,2,9H2,1H3/p+1
InChIKeyWMVRBWMAVWJXDC-UHFFFAOYSA-O
MW330.39 g/mol
LogP1.26
Rot. Bonds5

About 2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione

2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione (PubChem CID 87563404) has the molecular formula C16H16N3O3S+ and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione
PubChem CID87563404
Molecular FormulaC16H16N3O3S+
Molecular Weight330.39 g/mol
Exact Mass330.09
IUPAC Name2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione
SMILESCCC(C(=O)C[n+]1ccsc1N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H15N3O3S/c1-2-12(13(20)9-18-7-8-23-16(18)17)19-14(21)10-5-3-4-6-11(10)15(19)22/h3-8,12,17H,2,9H2,1H3/p+1
InChIKeyWMVRBWMAVWJXDC-UHFFFAOYSA-O
XLogP1.26
TPSA84.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione (CID 87563404) is 2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione is CCC(C(=O)C[n+]1ccsc1N)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione?
The InChIKey is WMVRBWMAVWJXDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15N3O3S/c1-2-12(13(20)9-18-7-8-23-16(18)17)19-14(21)10-5-3-4-6-11(10)15(19)22/h3-8,12,17H,2,9H2,1H3/p+1.
What are the key properties of 2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione?
2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione has a molecular weight of 330.39 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-1,3-thiazol-3-ium-3-yl)-2-oxopentan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 87563404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).