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

C23H22N4O6S — CID 3459614

IUPAC4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCC(CCc1ccc2c(c1)OCO2)=NN=C(N)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C23H22N4O6S/c1-13(2-3-14-4-9-17-18(10-14)33-12-32-17)25-26-23(24)34-19-11-20(28)27(21(19)29)16-7-5-15(6-8-16)22(30)31/h4-10,19H,2-3,11-12H2,1H3,(H2,24,26)(H,30,31)
InChIKeyYKHVUZBACUBZFM-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.80
Rot. Bonds7

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

4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 3459614) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID3459614
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCC(CCc1ccc2c(c1)OCO2)=NN=C(N)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C23H22N4O6S/c1-13(2-3-14-4-9-17-18(10-14)33-12-32-17)25-26-23(24)34-19-11-20(28)27(21(19)29)16-7-5-15(6-8-16)22(30)31/h4-10,19H,2-3,11-12H2,1H3,(H2,24,26)(H,30,31)
InChIKeyYKHVUZBACUBZFM-UHFFFAOYSA-N
XLogP2.80
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.80
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
CID 40835000
(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
CID 2866567
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
4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51577726
4-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6343244
4-[(3R)-3-[N'-[1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 129441338
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
4-[3-[N'-[(E)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 132773609
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 172980665
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate
CID 3798270
methyl 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3880582

Frequently Asked Questions

What is the IUPAC name of 4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 3459614) is 4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is CC(CCc1ccc2c(c1)OCO2)=NN=C(N)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is YKHVUZBACUBZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-13(2-3-14-4-9-17-18(10-14)33-12-32-17)25-26-23(24)34-19-11-20(28)27(21(19)29)16-7-5-15(6-8-16)22(30)31/h4-10,19H,2-3,11-12H2,1H3,(H2,24,26)(H,30,31).
What are the key properties of 4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 482.52 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 3459614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).