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

C18H14FN5O4S — CID 27862900

IUPAC[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=N/N=C\c1ccccc1F)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H14FN5O4S/c19-14-7-2-1-4-11(14)10-21-22-18(20)29-15-9-16(25)23(17(15)26)12-5-3-6-13(8-12)24(27)28/h1-8,10,15H,9H2,(H2,20,22)/b21-10-/t15-/m0/s1
InChIKeyOWSGZPBDJXYISN-UNUHRMFVSA-N
MW415.41 g/mol
LogP2.45
Rot. Bonds5

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

[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate (PubChem CID 27862900) has the molecular formula C18H14FN5O4S and a molecular weight of 415.41 g/mol. Its IUPAC name is [(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
PubChem CID27862900
Molecular FormulaC18H14FN5O4S
Molecular Weight415.41 g/mol
Exact Mass415.08
IUPAC Name[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=N/N=C\c1ccccc1F)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H14FN5O4S/c19-14-7-2-1-4-11(14)10-21-22-18(20)29-15-9-16(25)23(17(15)26)12-5-3-6-13(8-12)24(27)28/h1-8,10,15H,9H2,(H2,20,22)/b21-10-/t15-/m0/s1
InChIKeyOWSGZPBDJXYISN-UNUHRMFVSA-N
XLogP2.45
TPSA131.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(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
3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7098928
4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7429482
4-[3-[N'-[(E)-(3-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 172915262
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate
CID 22304561
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135646914
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
3-[3-[(E)-N'-[(E)-furan-2-ylmethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 25250905
3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7083995
3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 66525521
[(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate
CID 7345890

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of [(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate (CID 27862900) is [(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for [(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for [(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate is NC(=N/N=C\c1ccccc1F)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of [(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is OWSGZPBDJXYISN-UNUHRMFVSA-N. The full InChI is InChI=1S/C18H14FN5O4S/c19-14-7-2-1-4-11(14)10-21-22-18(20)29-15-9-16(25)23(17(15)26)12-5-3-6-13(8-12)24(27)28/h1-8,10,15H,9H2,(H2,20,22)/b21-10-/t15-/m0/s1.
What are the key properties of [(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate?
[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 415.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 27862900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).