2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

C20H15Cl2N3O6S2 — CID 126373571

About 2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126373571) has the molecular formula C20H15Cl2N3O6S2 and a molecular weight of 528.40 g/mol. Its IUPAC name is 2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
• PubChem CID: 126373571
• Molecular Formula: C20H15Cl2N3O6S2
• Molecular Weight: 528.40 g/mol
• Exact Mass: 526.98
• IUPAC Name: 2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
• SMILES: COc1cccc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)c1OCC(=O)O
• InChI: InChI=1S/C20H15Cl2N3O6S2/c1-30-14-4-2-3-10(17(14)31-9-16(26)27)7-15-18(28)25(20(32)33-15)24-19(29)23-11-5-6-12(21)13(22)8-11/h2-8H,9H2,1H3,(H,26,27)(H2,23,24,29)/b15-7+
• InChIKey: SPSBJFOJXYNETL-VIZOYTHASA-N
• XLogP: 4.40
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 126373571) is 2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cccc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)c1OCC(=O)O.

What is the InChIKey of 2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

The InChIKey is SPSBJFOJXYNETL-VIZOYTHASA-N. The full InChI is InChI=1S/C20H15Cl2N3O6S2/c1-30-14-4-2-3-10(17(14)31-9-16(26)27)7-15-18(28)25(20(32)33-15)24-19(29)23-11-5-6-12(21)13(22)8-11/h2-8H,9H2,1H3,(H,26,27)(H2,23,24,29)/b15-7+.

What are the key properties of 2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 528.40 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[3-[(3,4-dichlorophenyl)carbamoylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126373571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).