(Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione

C23H16N4O2S — CID 139201283

IUPAC(Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione
SMILESO=C(/C=C(\Sc1nnnn1-c1ccccc1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H16N4O2S/c28-20(17-10-4-1-5-11-17)16-21(22(29)18-12-6-2-7-13-18)30-23-24-25-26-27(23)19-14-8-3-9-15-19/h1-16H/b21-16-
InChIKeyNPNXCEGZMMUIAH-PGMHBOJBSA-N
MW412.47 g/mol
LogP4.40
Rot. Bonds7

About (Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione

(Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione (PubChem CID 139201283) has the molecular formula C23H16N4O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is (Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione
PubChem CID139201283
Molecular FormulaC23H16N4O2S
Molecular Weight412.47 g/mol
Exact Mass412.10
IUPAC Name(Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione
SMILESO=C(/C=C(\Sc1nnnn1-c1ccccc1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H16N4O2S/c28-20(17-10-4-1-5-11-17)16-21(22(29)18-12-6-2-7-13-18)30-23-24-25-26-27(23)19-14-8-3-9-15-19/h1-16H/b21-16-
InChIKeyNPNXCEGZMMUIAH-PGMHBOJBSA-N
XLogP4.40
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
4-{5-[(2-methylbenzyl)thio]-1H-tetrazol-1-yl}benzamide
CID 797522
3-Phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1067741
1-(4-Fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one
CID 2295273
1-phenyl-1H-tetrazol-5-yl (1E)-N-(4-bromophenyl)-2-oxo-2-phenylethanehydrazonothioate
CID 5618706
1-phenyl-1H-tetrazol-5-yl (1E)-2-oxo-N,2-diphenylethanehydrazonothioate
CID 6375113
(1-phenyltetrazol-5-yl) N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate
CID 6377714
4-(5-Phenylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071312
4-[5-[(4-Fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 661053
4-[5-[2-Oxo-2-(2-phenylanilino)ethyl]sulfanyltetrazol-1-yl]benzamide
CID 1017548
1-(4-Fluorophenyl)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 4879689
2-({1-[4-(dimethylamino)phenyl]-1H-1,2,3,4-tetraazol-5-yl}thio)indan-1-one
CID 2809803

Frequently Asked Questions

What is the IUPAC name of (Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione?
The IUPAC name of (Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione (CID 139201283) is (Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione.
What is the SMILES notation for (Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione?
The canonical SMILES for (Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione is O=C(/C=C(\Sc1nnnn1-c1ccccc1)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione?
The InChIKey is NPNXCEGZMMUIAH-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H16N4O2S/c28-20(17-10-4-1-5-11-17)16-21(22(29)18-12-6-2-7-13-18)30-23-24-25-26-27(23)19-14-8-3-9-15-19/h1-16H/b21-16-.
What are the key properties of (Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione?
(Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione has a molecular weight of 412.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,4-diphenyl-2-(1-phenyltetrazol-5-yl)sulfanylbut-2-ene-1,4-dione is sourced from PubChem (CID 139201283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).