[1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate

C21H15Cl2N5O2S — CID 172980681

IUPAC[1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate
SMILESNC(=N/N=C/c1ccnc2ccccc12)SC1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O
InChIInChI=1S/C21H15Cl2N5O2S/c22-13-5-6-15(23)17(9-13)28-19(29)10-18(20(28)30)31-21(24)27-26-11-12-7-8-25-16-4-2-1-3-14(12)16/h1-9,11,18H,10H2,(H2,24,27)/b26-11+
InChIKeyJTJFQQCFFAYSEE-KBKYJPHKSA-N
MW472.36 g/mol
LogP4.26
Rot. Bonds4

About [1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate

[1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate (PubChem CID 172980681) has the molecular formula C21H15Cl2N5O2S and a molecular weight of 472.36 g/mol. Its IUPAC name is [1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate
PubChem CID172980681
Molecular FormulaC21H15Cl2N5O2S
Molecular Weight472.36 g/mol
Exact Mass471.03
IUPAC Name[1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate
SMILESNC(=N/N=C/c1ccnc2ccccc12)SC1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O
InChIInChI=1S/C21H15Cl2N5O2S/c22-13-5-6-15(23)17(9-13)28-19(29)10-18(20(28)30)31-21(24)27-26-11-12-7-8-25-16-4-2-1-3-14(12)16/h1-9,11,18H,10H2,(H2,24,27)/b26-11+
InChIKeyJTJFQQCFFAYSEE-KBKYJPHKSA-N
XLogP4.26
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate?
The IUPAC name of [1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate (CID 172980681) is [1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate.
What is the SMILES notation for [1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate?
The canonical SMILES for [1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate is NC(=N/N=C/c1ccnc2ccccc12)SC1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O.
What is the InChIKey of [1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate?
The InChIKey is JTJFQQCFFAYSEE-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H15Cl2N5O2S/c22-13-5-6-15(23)17(9-13)28-19(29)10-18(20(28)30)31-21(24)27-26-11-12-7-8-25-16-4-2-1-3-14(12)16/h1-9,11,18H,10H2,(H2,24,27)/b26-11+.
What are the key properties of [1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate?
[1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate has a molecular weight of 472.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate is sourced from PubChem (CID 172980681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).