(1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate

C21H15N7O3S — CID 6377714

IUPAC(1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate
SMILESO=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15N7O3S/c29-19(15-7-3-1-4-8-15)20(23-22-16-11-13-18(14-12-16)28(30)31)32-21-24-25-26-27(21)17-9-5-2-6-10-17/h1-14,22H/b23-20+
InChIKeyPOKHPRPLADBXNI-BSYVCWPDSA-N
MW445.46 g/mol
LogP3.97
Rot. Bonds7

About (1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate

(1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate (PubChem CID 6377714) has the molecular formula C21H15N7O3S and a molecular weight of 445.46 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate
PubChem CID6377714
Molecular FormulaC21H15N7O3S
Molecular Weight445.46 g/mol
Exact Mass445.10
IUPAC Name(1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate
SMILESO=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15N7O3S/c29-19(15-7-3-1-4-8-15)20(23-22-16-11-13-18(14-12-16)28(30)31)32-21-24-25-26-27(21)17-9-5-2-6-10-17/h1-14,22H/b23-20+
InChIKeyPOKHPRPLADBXNI-BSYVCWPDSA-N
XLogP3.97
TPSA128.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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) (1E)-N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
CID 6375161
N-[2-(4-nitroanilino)ethyl]-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 144381586
(2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375601
1-(4-nitrophenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone
CID 708619
4-(5-{[2-(4-nitrophenyl)-2-oxoethyl]thio}-1H-tetrazol-1-yl)benzamide
CID 2252796
1, 4-diphenyl-2-((1-phenyl-1H-tetrazol-5-yl)thio)but-2-ene-1,4-dione (26
CID 139201283
(Z)-3-(dimethylamino)-1-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylprop-2-en-1-one
CID 176422717
(1-phenyltetrazol-5-yl) N-(4-bromoanilino)-2-oxo-2-phenylethanimidothioate
CID 1994636
(1-phenyltetrazol-5-yl) N-anilino-2-oxo-2-phenylethanimidothioate
CID 3790145
(1-phenyltetrazol-5-yl) N-(4-methylanilino)-2-oxo-2-phenylethanimidothioate
CID 3793539

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate?
The IUPAC name of (1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate (CID 6377714) is (1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate.
What is the SMILES notation for (1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate?
The canonical SMILES for (1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate is O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1)c1ccccc1.
What is the InChIKey of (1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate?
The InChIKey is POKHPRPLADBXNI-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H15N7O3S/c29-19(15-7-3-1-4-8-15)20(23-22-16-11-13-18(14-12-16)28(30)31)32-21-24-25-26-27(21)17-9-5-2-6-10-17/h1-14,22H/b23-20+.
What are the key properties of (1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate?
(1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate has a molecular weight of 445.46 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl) (1E)-N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate is sourced from PubChem (CID 6377714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).