2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione

C16H11N5O2S — CID 797479

IUPAC2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C16H11N5O2S/c22-14-12-8-4-5-9-13(12)15(23)20(14)10-24-16-17-18-19-21(16)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyQEYKHGJBUOQEEV-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.01
Rot. Bonds4

About 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 797479) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID797479
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC Name2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C16H11N5O2S/c22-14-12-8-4-5-9-13(12)15(23)20(14)10-24-16-17-18-19-21(16)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyQEYKHGJBUOQEEV-UHFFFAOYSA-N
XLogP2.01
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-phenyl-1H-1,2,4-triazol-3-yl]acetamide
CID 898295
2-{4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 2383570
1,1-Dioxo-2-(1-phenyl-1H-tetrazol-5-ylsulfanylmethyl)-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one
CID 15230194
1,1-Dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propyl-1,2-benzothiazol-3-one
CID 44296152
2-[1-(3-Acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 644826
N-[5-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-1-phenyl-1H-[1,2,4]triazol-3-yl]-benzamide
CID 1966564
2-[[(5-Anilino-1,3,4-thiadiazol-2-yl)thio]methyl]isoindole-1,3-dione
CID 2454688
1-(4-fluorobenzoyl)-3-[(1-phenyl-1H-tetrazol-5-yl)thio]-2-azepanone
CID 2909103
2-[[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]thio]methyl]isoindole-1,3-dione
CID 4431967
4-Ethyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one
CID 11741764
4-Methyl-1,1-dioxo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-benzothiazol-3-one
CID 44295983
N-[5-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-1-phenyl-1H-[1,2,4]triazol-3-yl]-4-fluoro-benzamide
CID 1970994

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione (CID 797479) is 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSc1nnnn1-c1ccccc1.
What is the InChIKey of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is QEYKHGJBUOQEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c22-14-12-8-4-5-9-13(12)15(23)20(14)10-24-16-17-18-19-21(16)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 337.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 797479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).