[(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate

C22H21FN4O4S — CID 6555543

IUPAC[(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
SMILESC/C(CCc1ccc2c(c1)OCO2)=N/N=C(/N)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C22H21FN4O4S/c1-13(6-7-14-8-9-17-18(10-14)31-12-30-17)25-26-22(24)32-19-11-20(28)27(21(19)29)16-5-3-2-4-15(16)23/h2-5,8-10,19H,6-7,11-12H2,1H3,(H2,24,26)/b25-13-/t19-/m1/s1
InChIKeyZANJFXCNXVPZKX-WEPUMBSASA-N
MW456.50 g/mol
LogP3.24
Rot. Bonds6

About [(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate

[(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate (PubChem CID 6555543) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is [(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
PubChem CID6555543
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name[(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
SMILESC/C(CCc1ccc2c(c1)OCO2)=N/N=C(/N)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C22H21FN4O4S/c1-13(6-7-14-8-9-17-18(10-14)31-12-30-17)25-26-22(24)32-19-11-20(28)27(21(19)29)16-5-3-2-4-15(16)23/h2-5,8-10,19H,6-7,11-12H2,1H3,(H2,24,26)/b25-13-/t19-/m1/s1
InChIKeyZANJFXCNXVPZKX-WEPUMBSASA-N
XLogP3.24
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
The IUPAC name of [(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate (CID 6555543) is [(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate.
What is the SMILES notation for [(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
The canonical SMILES for [(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate is C/C(CCc1ccc2c(c1)OCO2)=N/N=C(/N)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O.
What is the InChIKey of [(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
The InChIKey is ZANJFXCNXVPZKX-WEPUMBSASA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-13(6-7-14-8-9-17-18(10-14)31-12-30-17)25-26-22(24)32-19-11-20(28)27(21(19)29)16-5-3-2-4-15(16)23/h2-5,8-10,19H,6-7,11-12H2,1H3,(H2,24,26)/b25-13-/t19-/m1/s1.
What are the key properties of [(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
[(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate has a molecular weight of 456.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate is sourced from PubChem (CID 6555543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).