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

C19H13Cl2NO5S2 — CID 126347402

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

2-[2-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126347402) has the molecular formula C19H13Cl2NO5S2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 2-[2-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
• PubChem CID: 126347402
• Molecular Formula: C19H13Cl2NO5S2
• Molecular Weight: 470.36 g/mol
• Exact Mass: 468.96
• IUPAC Name: 2-[2-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
• SMILES: COc1cccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c1OCC(=O)O
• InChI: InChI=1S/C19H13Cl2NO5S2/c1-26-14-4-2-3-10(17(14)27-9-16(23)24)7-15-18(25)22(19(28)29-15)13-6-5-11(20)8-12(13)21/h2-8H,9H2,1H3,(H,23,24)/b15-7-
• InChIKey: BFTOJCCZOHXYOM-CHHVJCJISA-N
• XLogP: 4.87
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[2-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 126347402) is 2-[2-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c1OCC(=O)O.

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

The InChIKey is BFTOJCCZOHXYOM-CHHVJCJISA-N. The full InChI is InChI=1S/C19H13Cl2NO5S2/c1-26-14-4-2-3-10(17(14)27-9-16(23)24)7-15-18(25)22(19(28)29-15)13-6-5-11(20)8-12(13)21/h2-8H,9H2,1H3,(H,23,24)/b15-7-.

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

2-[2-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 470.36 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126347402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).