1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium

C21H22N3O4S+ — CID 2273424

IUPAC1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium
SMILESCCN/C(=[NH+]\Cc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C21H21N3O4S/c1-2-22-21(23-12-14-8-9-16-17(10-14)28-13-27-16)29-18-11-19(25)24(20(18)26)15-6-4-3-5-7-15/h3-10,18H,2,11-13H2,1H3,(H,22,23)/p+1/t18-/m0/s1
InChIKeyBIQQLHIKOGCXDL-SFHVURJKSA-O
MW412.49 g/mol
LogP1.03
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium

1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium (PubChem CID 2273424) has the molecular formula C21H22N3O4S+ and a molecular weight of 412.49 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium
PubChem CID2273424
Molecular FormulaC21H22N3O4S+
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium
SMILESCCN/C(=[NH+]\Cc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C21H21N3O4S/c1-2-22-21(23-12-14-8-9-16-17(10-14)28-13-27-16)29-18-11-19(25)24(20(18)26)15-6-4-3-5-7-15/h3-10,18H,2,11-13H2,1H3,(H,22,23)/p+1/t18-/m0/s1
InChIKeyBIQQLHIKOGCXDL-SFHVURJKSA-O
XLogP1.03
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetamide
CID 1036096
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588
methyl 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3880582
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6552687
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)benzamide
CID 4671263
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)thiophene-2-carboxamide
CID 23998962
4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 3459614
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N,N-diethylcarbamodithioate
CID 695301
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6341722
4-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6343244
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
CID 40835000

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium (CID 2273424) is 1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium is CCN/C(=[NH+]\Cc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium?
The InChIKey is BIQQLHIKOGCXDL-SFHVURJKSA-O. The full InChI is InChI=1S/C21H21N3O4S/c1-2-22-21(23-12-14-8-9-16-17(10-14)28-13-27-16)29-18-11-19(25)24(20(18)26)15-6-4-3-5-7-15/h3-10,18H,2,11-13H2,1H3,(H,22,23)/p+1/t18-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium?
1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium has a molecular weight of 412.49 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium is sourced from PubChem (CID 2273424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).