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

C20H17ClN4O4S — CID 51577726

IUPAC4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESC/C(=N/N=C(N)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O4S/c1-11(12-2-6-14(21)7-3-12)23-24-20(22)30-16-10-17(26)25(18(16)27)15-8-4-13(5-9-15)19(28)29/h2-9,16H,10H2,1H3,(H2,22,24)(H,28,29)/b23-11-/t16-/m0/s1
InChIKeyIQIRMNIMCBDSQJ-FHLSJSRISA-N
MW444.90 g/mol
LogP3.14
Rot. Bonds5

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

4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 51577726) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is 4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID51577726
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Name4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESC/C(=N/N=C(N)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O4S/c1-11(12-2-6-14(21)7-3-12)23-24-20(22)30-16-10-17(26)25(18(16)27)15-8-4-13(5-9-15)19(28)29/h2-9,16H,10H2,1H3,(H2,22,24)(H,28,29)/b23-11-/t16-/m0/s1
InChIKeyIQIRMNIMCBDSQJ-FHLSJSRISA-N
XLogP3.14
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.14
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

[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273198
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 132771693
4-[3-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 135411640
4-[(3R)-3-[N'-[(Z)-1-(4-methylphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 27819609
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273154
4-[(3R)-3-[N'-[1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 129441338
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135852788
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135677781
3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041
[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 132772870
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 11836550
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-phenylethylideneamino]carbamimidothioate
CID 11836544

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 51577726) is 4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is C/C(=N/N=C(N)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is IQIRMNIMCBDSQJ-FHLSJSRISA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-11(12-2-6-14(21)7-3-12)23-24-20(22)30-16-10-17(26)25(18(16)27)15-8-4-13(5-9-15)19(28)29/h2-9,16H,10H2,1H3,(H2,22,24)(H,28,29)/b23-11-/t16-/m0/s1.
What are the key properties of 4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 444.90 g/mol, XLogP of 3.14, 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)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 51577726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).