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

C26H20FN3O6S — CID 3897375

IUPAC4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(S/C(=N\Cc3ccc4c(c3)OCO4)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H20FN3O6S/c27-17-4-6-18(7-5-17)29-26(28-13-15-1-10-20-21(11-15)36-14-35-20)37-22-12-23(31)30(24(22)32)19-8-2-16(3-9-19)25(33)34/h1-11,22H,12-14H2,(H,28,29)(H,33,34)
InChIKeyZRCYCSUOIULTQF-UHFFFAOYSA-N
MW521.53 g/mol
LogP4.29
Rot. Bonds6

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

4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 3897375) has the molecular formula C26H20FN3O6S and a molecular weight of 521.53 g/mol. Its IUPAC name is 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID3897375
Molecular FormulaC26H20FN3O6S
Molecular Weight521.53 g/mol
Exact Mass521.11
IUPAC Name4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(S/C(=N\Cc3ccc4c(c3)OCO4)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H20FN3O6S/c27-17-4-6-18(7-5-17)29-26(28-13-15-1-10-20-21(11-15)36-14-35-20)37-22-12-23(31)30(24(22)32)19-8-2-16(3-9-19)25(33)34/h1-11,22H,12-14H2,(H,28,29)(H,33,34)
InChIKeyZRCYCSUOIULTQF-UHFFFAOYSA-N
XLogP4.29
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 3897375) is 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CC(S/C(=N\Cc3ccc4c(c3)OCO4)Nc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is ZRCYCSUOIULTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O6S/c27-17-4-6-18(7-5-17)29-26(28-13-15-1-10-20-21(11-15)36-14-35-20)37-22-12-23(31)30(24(22)32)19-8-2-16(3-9-19)25(33)34/h1-11,22H,12-14H2,(H,28,29)(H,33,34).
What are the key properties of 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 521.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 3897375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).