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

C19H15N5O6S — CID 7098928

IUPAC3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESNC(=N/N=C\c1ccccc1[N+](=O)[O-])S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C19H15N5O6S/c20-19(22-21-10-12-4-1-2-7-14(12)24(29)30)31-15-9-16(25)23(17(15)26)13-6-3-5-11(8-13)18(27)28/h1-8,10,15H,9H2,(H2,20,22)(H,27,28)/b21-10-/t15-/m0/s1
InChIKeyYLKMXWHHMNGWCG-UNUHRMFVSA-N
MW441.43 g/mol
LogP2.01
Rot. Bonds6

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

3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 7098928) has the molecular formula C19H15N5O6S and a molecular weight of 441.43 g/mol. Its IUPAC name is 3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID7098928
Molecular FormulaC19H15N5O6S
Molecular Weight441.43 g/mol
Exact Mass441.07
IUPAC Name3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESNC(=N/N=C\c1ccccc1[N+](=O)[O-])S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C19H15N5O6S/c20-19(22-21-10-12-4-1-2-7-14(12)24(29)30)31-15-9-16(25)23(17(15)26)13-6-3-5-11(8-13)18(27)28/h1-8,10,15H,9H2,(H2,20,22)(H,27,28)/b21-10-/t15-/m0/s1
InChIKeyYLKMXWHHMNGWCG-UNUHRMFVSA-N
XLogP2.01
TPSA168.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
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

[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 27862900
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate
CID 22304561
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-[3-[N'-[(E)-(3-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 172915262
[(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-[3-[N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 3825880
3-[3-[N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 172980689
4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7429482
3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041
3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7083995

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 7098928) is 3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is NC(=N/N=C\c1ccccc1[N+](=O)[O-])S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is YLKMXWHHMNGWCG-UNUHRMFVSA-N. The full InChI is InChI=1S/C19H15N5O6S/c20-19(22-21-10-12-4-1-2-7-14(12)24(29)30)31-15-9-16(25)23(17(15)26)13-6-3-5-11(8-13)18(27)28/h1-8,10,15H,9H2,(H2,20,22)(H,27,28)/b21-10-/t15-/m0/s1.
What are the key properties of 3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 441.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 7098928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).