1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione

C14H11N3O3S — CID 7998514

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione
SMILESC=CCN1C(=O)C(=O)N(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C14H11N3O3S/c1-2-7-16-12(18)13(19)17(14(16)20)8-11-15-9-5-3-4-6-10(9)21-11/h2-6H,1,7-8H2
InChIKeyAXOQICVMQUGUJA-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.77
Rot. Bonds4

About 1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione

1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione (PubChem CID 7998514) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione
PubChem CID7998514
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione
SMILESC=CCN1C(=O)C(=O)N(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C14H11N3O3S/c1-2-7-16-12(18)13(19)17(14(16)20)8-11-15-9-5-3-4-6-10(9)21-11/h2-6H,1,7-8H2
InChIKeyAXOQICVMQUGUJA-UHFFFAOYSA-N
XLogP1.77
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ST050344
CID 567790
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide
CID 9824011
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 23646592
N,N'-Bis(2-benzothiazolylmercaptomethyl)urea
CID 219064
N-[1-(6-Fluoro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 86085348
3-(1,3-Benzothiazol-2-yl)-2-thioxoimidazolidin-4-one
CID 949083
3-(1,3-Benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2095566
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
1-(4-(Benzo[d]thiazol-2-yl)piperazin-1-yl)-2,2-dimethylpropan-1-one
CID 7136377
[3-(4-Chloro-benzothiazol-2-ylmethyl)-2,4,5-trioxo-imidazolidin-1-yl]-acetic acid
CID 9884914
1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone
CID 10339207
[3-(5-Chloro-benzothiazol-2-ylmethyl)-2,4,5-trioxo-imidazolidin-1-yl]-acetic acid
CID 10570082

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione (CID 7998514) is 1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione is C=CCN1C(=O)C(=O)N(Cc2nc3ccccc3s2)C1=O.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione?
The InChIKey is AXOQICVMQUGUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-2-7-16-12(18)13(19)17(14(16)20)8-11-15-9-5-3-4-6-10(9)21-11/h2-6H,1,7-8H2.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione?
1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione has a molecular weight of 301.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-prop-2-enylimidazolidine-2,4,5-trione is sourced from PubChem (CID 7998514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).