2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C19H13ClN2O5S2 — CID 27411314

About 2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 27411314) has the molecular formula C19H13ClN2O5S2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 27411314
• Molecular Formula: C19H13ClN2O5S2
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.00
• IUPAC Name: 2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1
• InChI: InChI=1S/C19H13ClN2O5S2/c20-14-4-2-1-3-13(14)17(25)21-22-18(26)15(29-19(22)28)9-11-5-7-12(8-6-11)27-10-16(23)24/h1-9H,10H2,(H,21,25)(H,23,24)/b15-9+
• InChIKey: MZXRHCJYVFZESV-OQLLNIDSSA-N
• XLogP: 3.35
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
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-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 27411314) is 2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1.

What is the InChIKey of 2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is MZXRHCJYVFZESV-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H13ClN2O5S2/c20-14-4-2-1-3-13(14)17(25)21-22-18(26)15(29-19(22)28)9-11-5-7-12(8-6-11)27-10-16(23)24/h1-9H,10H2,(H,21,25)(H,23,24)/b15-9+.

What are the key properties of 2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 448.91 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 27411314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).