2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid

C20H15F2N3O5S3 — CID 11329692

About 2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 11329692) has the molecular formula C20H15F2N3O5S3 and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 11329692
• Molecular Formula: C20H15F2N3O5S3
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.01
• IUPAC Name: 2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)CNC(=O)CN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S
• InChI: InChI=1S/C20H15F2N3O5S3/c21-13-2-1-10(4-14(13)22)11-3-12(32-9-11)5-15-19(30)25(20(31)33-15)8-17(27)23-6-16(26)24-7-18(28)29/h1-5,9H,6-8H2,(H,23,27)(H,24,26)(H,28,29)/b15-5-
• InChIKey: WCYHSDKJZWONNG-WCSRMQSCSA-N
• XLogP: 2.21
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid (CID 11329692) is 2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S.

What is the InChIKey of 2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid?

The InChIKey is WCYHSDKJZWONNG-WCSRMQSCSA-N. The full InChI is InChI=1S/C20H15F2N3O5S3/c21-13-2-1-10(4-14(13)22)11-3-12(32-9-11)5-15-19(30)25(20(31)33-15)8-17(27)23-6-16(26)24-7-18(28)29/h1-5,9H,6-8H2,(H,23,27)(H,24,26)(H,28,29)/b15-5-.

What are the key properties of 2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 511.55 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 11329692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).