[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate

C19H17N5O5S — CID 22304561

IUPAC[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate
SMILESCOc1ccc(N2C(=O)CC(S/C(N)=N/N=C\c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C19H17N5O5S/c1-29-14-8-6-13(7-9-14)23-17(25)10-16(18(23)26)30-19(20)22-21-11-12-4-2-3-5-15(12)24(27)28/h2-9,11,16H,10H2,1H3,(H2,20,22)/b21-11-
InChIKeyHQSPBTHWVZAJRU-NHDPSOOVSA-N
MW427.44 g/mol
LogP2.32
Rot. Bonds6

About [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate (PubChem CID 22304561) has the molecular formula C19H17N5O5S and a molecular weight of 427.44 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate
PubChem CID22304561
Molecular FormulaC19H17N5O5S
Molecular Weight427.44 g/mol
Exact Mass427.10
IUPAC Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate
SMILESCOc1ccc(N2C(=O)CC(S/C(N)=N/N=C\c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C19H17N5O5S/c1-29-14-8-6-13(7-9-14)23-17(25)10-16(18(23)26)30-19(20)22-21-11-12-4-2-3-5-15(12)24(27)28/h2-9,11,16H,10H2,1H3,(H2,20,22)/b21-11-
InChIKeyHQSPBTHWVZAJRU-NHDPSOOVSA-N
XLogP2.32
TPSA140.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7098928
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate
CID 12004571
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-phenylethylideneamino]carbamimidothioate
CID 11836544
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidothioate
CID 2836376
[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 27862900
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135646914
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 136863553
4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7429482
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 11836550
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate
CID 3367785
[(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate
CID 98116707
[1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(3-nitrophenyl)methylideneamino]carbamimidothioate
CID 126468766

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate (CID 22304561) is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate is COc1ccc(N2C(=O)CC(S/C(N)=N/N=C\c3ccccc3[N+](=O)[O-])C2=O)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate?
The InChIKey is HQSPBTHWVZAJRU-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H17N5O5S/c1-29-14-8-6-13(7-9-14)23-17(25)10-16(18(23)26)30-19(20)22-21-11-12-4-2-3-5-15(12)24(27)28/h2-9,11,16H,10H2,1H3,(H2,20,22)/b21-11-.
What are the key properties of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate?
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate has a molecular weight of 427.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 22304561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).