[1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate

C25H21ClN4O3S — CID 172931404

IUPAC[1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate
SMILESCOc1ccc(-c2ccccc2)cc1N1C(=O)CC(SC(N)=N/N=C/c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H21ClN4O3S/c1-33-21-12-9-18(17-5-3-2-4-6-17)13-20(21)30-23(31)14-22(24(30)32)34-25(27)29-28-15-16-7-10-19(26)11-8-16/h2-13,15,22H,14H2,1H3,(H2,27,29)/b28-15+
InChIKeyODLCGFCIBGULOT-RWPZCVJISA-N
MW492.99 g/mol
LogP4.73
Rot. Bonds6

About [1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate

[1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate (PubChem CID 172931404) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is [1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate
PubChem CID172931404
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC Name[1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate
SMILESCOc1ccc(-c2ccccc2)cc1N1C(=O)CC(SC(N)=N/N=C/c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H21ClN4O3S/c1-33-21-12-9-18(17-5-3-2-4-6-17)13-20(21)30-23(31)14-22(24(30)32)34-25(27)29-28-15-16-7-10-19(26)11-8-16/h2-13,15,22H,14H2,1H3,(H2,27,29)/b28-15+
InChIKeyODLCGFCIBGULOT-RWPZCVJISA-N
XLogP4.73
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.73
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-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of [1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate (CID 172931404) is [1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for [1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for [1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate is COc1ccc(-c2ccccc2)cc1N1C(=O)CC(SC(N)=N/N=C/c2ccc(Cl)cc2)C1=O.
What is the InChIKey of [1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is ODLCGFCIBGULOT-RWPZCVJISA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-33-21-12-9-18(17-5-3-2-4-6-17)13-20(21)30-23(31)14-22(24(30)32)34-25(27)29-28-15-16-7-10-19(26)11-8-16/h2-13,15,22H,14H2,1H3,(H2,27,29)/b28-15+.
What are the key properties of [1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate?
[1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 492.99 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 172931404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).