2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C29H24N2O5S3 — CID 102144276

About 2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 102144276) has the molecular formula C29H24N2O5S3 and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 102144276
• Molecular Formula: C29H24N2O5S3
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.08
• IUPAC Name: 2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCN(CC)c1ccc2cc(-c3ccc(-c4ccc(/C=C5\SC(=S)N(CC(=O)O)C5=O)s4)cc3)c(=O)oc2c1
• InChI: InChI=1S/C29H24N2O5S3/c1-3-30(4-2)20-10-9-19-13-22(28(35)36-23(19)14-20)17-5-7-18(8-6-17)24-12-11-21(38-24)15-25-27(34)31(16-26(32)33)29(37)39-25/h5-15H,3-4,16H2,1-2H3,(H,32,33)/b25-15-
• InChIKey: WGWVMSTZCYEJFU-MYYYXRDXSA-N
• XLogP: 6.32
• TPSA: 91.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 102144276) is 2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCN(CC)c1ccc2cc(-c3ccc(-c4ccc(/C=C5\SC(=S)N(CC(=O)O)C5=O)s4)cc3)c(=O)oc2c1.

What is the InChIKey of 2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is WGWVMSTZCYEJFU-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H24N2O5S3/c1-3-30(4-2)20-10-9-19-13-22(28(35)36-23(19)14-20)17-5-7-18(8-6-17)24-12-11-21(38-24)15-25-27(34)31(16-26(32)33)29(37)39-25/h5-15H,3-4,16H2,1-2H3,(H,32,33)/b25-15-.

What are the key properties of 2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 576.72 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 102144276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).