N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C20H17ClN2O4S2 — CID 4757837

About N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4757837) has the molecular formula C20H17ClN2O4S2 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 4757837
• Molecular Formula: C20H17ClN2O4S2
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.03
• IUPAC Name: N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: COc1ccccc1C=C1SC(=S)N(CCC(=O)Nc2cc(Cl)ccc2O)C1=O
• InChI: InChI=1S/C20H17ClN2O4S2/c1-27-16-5-3-2-4-12(16)10-17-19(26)23(20(28)29-17)9-8-18(25)22-14-11-13(21)6-7-15(14)24/h2-7,10-11,24H,8-9H2,1H3,(H,22,25)
• InChIKey: SEVQZYYDXFZXCH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 78.87 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	448.95
LogP ≤ 5	4.28
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': 'catechol', '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 N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4757837) is N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1ccccc1C=C1SC(=S)N(CCC(=O)Nc2cc(Cl)ccc2O)C1=O.

What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is SEVQZYYDXFZXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S2/c1-27-16-5-3-2-4-12(16)10-17-19(26)23(20(28)29-17)9-8-18(25)22-14-11-13(21)6-7-15(14)24/h2-7,10-11,24H,8-9H2,1H3,(H,22,25).

What are the key properties of N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 448.95 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4757837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).