[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid

C23H18N2O4S — CID 22341418

IUPAC[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid
SMILESO=C1NC(=O)C(Cc2ccc(-c3cccc(N(C(=O)O)c4ccccc4)c3)cc2)S1
InChIInChI=1S/C23H18N2O4S/c26-21-20(30-22(27)24-21)13-15-9-11-16(12-10-15)17-5-4-8-19(14-17)25(23(28)29)18-6-2-1-3-7-18/h1-12,14,20H,13H2,(H,28,29)(H,24,26,27)
InChIKeyCQZZKBPIBOHEAB-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.06
Rot. Bonds5

About [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid

[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid (PubChem CID 22341418) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid.

Molecular Properties

Compound Name[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid
PubChem CID22341418
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid
SMILESO=C1NC(=O)C(Cc2ccc(-c3cccc(N(C(=O)O)c4ccccc4)c3)cc2)S1
InChIInChI=1S/C23H18N2O4S/c26-21-20(30-22(27)24-21)13-15-9-11-16(12-10-15)17-5-4-8-19(14-17)25(23(28)29)18-6-2-1-3-7-18/h1-12,14,20H,13H2,(H,28,29)(H,24,26,27)
InChIKeyCQZZKBPIBOHEAB-UHFFFAOYSA-N
XLogP5.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid?
The IUPAC name of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid (CID 22341418) is [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid.
What is the SMILES notation for [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid?
The canonical SMILES for [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid is O=C1NC(=O)C(Cc2ccc(-c3cccc(N(C(=O)O)c4ccccc4)c3)cc2)S1.
What is the InChIKey of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid?
The InChIKey is CQZZKBPIBOHEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c26-21-20(30-22(27)24-21)13-15-9-11-16(12-10-15)17-5-4-8-19(14-17)25(23(28)29)18-6-2-1-3-7-18/h1-12,14,20H,13H2,(H,28,29)(H,24,26,27).
What are the key properties of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid?
[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid has a molecular weight of 418.47 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid is sourced from PubChem (CID 22341418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).