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

C26H20FN3O6S — CID 6343244

IUPAC4-[(3S)-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)C[C@H](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)/t22-/m0/s1
InChIKeyZRCYCSUOIULTQF-QFIPXVFZSA-N
MW521.53 g/mol
LogP4.29
Rot. Bonds6

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

4-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 6343244) has the molecular formula C26H20FN3O6S and a molecular weight of 521.53 g/mol. Its IUPAC name is 4-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID6343244
Molecular FormulaC26H20FN3O6S
Molecular Weight521.53 g/mol
Exact Mass521.11
IUPAC Name4-[(3S)-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)C[C@H](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)/t22-/m0/s1
InChIKeyZRCYCSUOIULTQF-QFIPXVFZSA-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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Related Compounds

methyl 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3880582
4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98053184
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 6344112
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-benzyl-N-(4-fluorophenyl)carbamimidothioate
CID 2872757
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6341722
4-[(3R)-3-[N'-ethyl-N-(3-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 34361386
4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 3459614
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6552659
methyl 4-[(3S)-3-[N'-benzyl-N-(4-chlorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6341836
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406
4-[3-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2867561

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 6343244) is 4-[(3S)-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-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-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)C[C@H](S/C(=N\Cc3ccc4c(c3)OCO4)Nc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is ZRCYCSUOIULTQF-QFIPXVFZSA-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)/t22-/m0/s1.
What are the key properties of 4-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(3S)-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-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 6343244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).