N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide

C26H15Cl2N3O4S — CID 4627710

About N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide

N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide (PubChem CID 4627710) has the molecular formula C26H15Cl2N3O4S and a molecular weight of 536.40 g/mol. Its IUPAC name is N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
• PubChem CID: 4627710
• Molecular Formula: C26H15Cl2N3O4S
• Molecular Weight: 536.40 g/mol
• Exact Mass: 535.02
• IUPAC Name: N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C26H15Cl2N3O4S/c27-15-7-5-14(6-8-15)21-11-12-22(35-21)23(32)30-26(36)29-20-10-9-16(13-19(20)28)31-24(33)17-3-1-2-4-18(17)25(31)34/h1-13H,(H2,29,30,32,36)
• InChIKey: LSZUGQNLIRBJLO-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.40
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide (CID 4627710) is N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc(-c2ccc(Cl)cc2)o1.

What is the InChIKey of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?

The InChIKey is LSZUGQNLIRBJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl2N3O4S/c27-15-7-5-14(6-8-15)21-11-12-22(35-21)23(32)30-26(36)29-20-10-9-16(13-19(20)28)31-24(33)17-3-1-2-4-18(17)25(31)34/h1-13H,(H2,29,30,32,36).

What are the key properties of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?

N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide has a molecular weight of 536.40 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 4627710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).