2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid

C22H18F6N2O3S3 — CID 11365100

About 2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid

2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid (PubChem CID 11365100) has the molecular formula C22H18F6N2O3S3 and a molecular weight of 568.59 g/mol. Its IUPAC name is 2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid
• PubChem CID: 11365100
• Molecular Formula: C22H18F6N2O3S3
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.04
• IUPAC Name: 2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid
• SMILES: CN(CCCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)CC(=O)O
• InChI: InChI=1S/C22H18F6N2O3S3/c1-29(10-18(31)32)3-2-4-30-19(33)17(36-20(30)34)9-16-7-13(11-35-16)12-5-14(21(23,24)25)8-15(6-12)22(26,27)28/h5-9,11H,2-4,10H2,1H3,(H,31,32)/b17-9-
• InChIKey: OCDVVEFOQVOMPB-MFOYZWKCSA-N
• XLogP: 6.06
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	6.06
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-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid?

The IUPAC name of 2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid (CID 11365100) is 2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid.

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

The canonical SMILES for 2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid is CN(CCCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)CC(=O)O.

What is the InChIKey of 2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid?

The InChIKey is OCDVVEFOQVOMPB-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H18F6N2O3S3/c1-29(10-18(31)32)3-2-4-30-19(33)17(36-20(30)34)9-16-7-13(11-35-16)12-5-14(21(23,24)25)8-15(6-12)22(26,27)28/h5-9,11H,2-4,10H2,1H3,(H,31,32)/b17-9-.

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

2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid has a molecular weight of 568.59 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl-methylamino]acetic acid is sourced from PubChem (CID 11365100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).