4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

C19H15FN4O4S — CID 7429482

IUPAC4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESNC(=N/N=C\c1ccccc1F)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C19H15FN4O4S/c20-14-4-2-1-3-12(14)10-22-23-19(21)29-15-9-16(25)24(17(15)26)13-7-5-11(6-8-13)18(27)28/h1-8,10,15H,9H2,(H2,21,23)(H,27,28)/b22-10-/t15-/m0/s1
InChIKeyQLMJIKZQOWDBID-ISXXMWLLSA-N
MW414.42 g/mol
LogP2.24
Rot. Bonds5

About 4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 7429482) has the molecular formula C19H15FN4O4S and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID7429482
Molecular FormulaC19H15FN4O4S
Molecular Weight414.42 g/mol
Exact Mass414.08
IUPAC Name4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESNC(=N/N=C\c1ccccc1F)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C19H15FN4O4S/c20-14-4-2-1-3-12(14)10-22-23-19(21)29-15-9-16(25)24(17(15)26)13-7-5-11(6-8-13)18(27)28/h1-8,10,15H,9H2,(H2,21,23)(H,27,28)/b22-10-/t15-/m0/s1
InChIKeyQLMJIKZQOWDBID-ISXXMWLLSA-N
XLogP2.24
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135646914
4-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6851143
[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 27862900
4-[3-[N'-[(E)-(3-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 172915262
3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7098928
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-furan-2-ylmethylideneamino]carbamimidothioate
CID 6753744
4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51577726
3-[3-[(E)-N'-[(E)-furan-2-ylmethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 25250905
3-[(3R)-2,5-dioxo-3-[N'-[(Z)-thiophen-2-ylmethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 7098922
4-[(3R)-3-[N'-[(Z)-1-(4-methylphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 27819609
4-[3-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 135411640
3-[3-[N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 172980689

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 7429482) is 4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is NC(=N/N=C\c1ccccc1F)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is QLMJIKZQOWDBID-ISXXMWLLSA-N. The full InChI is InChI=1S/C19H15FN4O4S/c20-14-4-2-1-3-12(14)10-22-23-19(21)29-15-9-16(25)24(17(15)26)13-7-5-11(6-8-13)18(27)28/h1-8,10,15H,9H2,(H2,21,23)(H,27,28)/b22-10-/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 414.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 7429482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).