1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea

C19H17Cl2N3O3S — CID 56566577

About 1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea

1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea (PubChem CID 56566577) has the molecular formula C19H17Cl2N3O3S and a molecular weight of 438.34 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
• PubChem CID: 56566577
• Molecular Formula: C19H17Cl2N3O3S
• Molecular Weight: 438.34 g/mol
• Exact Mass: 437.04
• IUPAC Name: 1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
• SMILES: CC(NC(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C19H17Cl2N3O3S/c1-11(13-4-7-15(20)16(21)8-13)22-18(26)23-14-5-2-12(3-6-14)9-24-17(25)10-28-19(24)27/h2-8,11H,9-10H2,1H3,(H2,22,23,26)
• InChIKey: WCVZEQHXXVJLGB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.34
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea?

The IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea (CID 56566577) is 1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea?

The canonical SMILES for 1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea is CC(NC(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea?

The InChIKey is WCVZEQHXXVJLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3S/c1-11(13-4-7-15(20)16(21)8-13)22-18(26)23-14-5-2-12(3-6-14)9-24-17(25)10-28-19(24)27/h2-8,11H,9-10H2,1H3,(H2,22,23,26).

What are the key properties of 1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea?

1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea has a molecular weight of 438.34 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 56566577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).