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

C18H12F2N2O4S3 — CID 11166937

IUPAC2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S
InChIInChI=1S/C18H12F2N2O4S3/c19-12-2-1-9(4-13(12)20)10-3-11(28-8-10)5-14-17(26)22(18(27)29-14)7-15(23)21-6-16(24)25/h1-5,8H,6-7H2,(H,21,23)(H,24,25)/b14-5-
InChIKeyUKLQUSHHIRFHAG-RZNTYIFUSA-N
MW454.50 g/mol
LogP3.10
Rot. Bonds6

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

2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid (PubChem CID 11166937) has the molecular formula C18H12F2N2O4S3 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
PubChem CID11166937
Molecular FormulaC18H12F2N2O4S3
Molecular Weight454.50 g/mol
Exact Mass453.99
IUPAC Name2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S
InChIInChI=1S/C18H12F2N2O4S3/c19-12-2-1-9(4-13(12)20)10-3-11(28-8-10)5-14-17(26)22(18(27)29-14)7-15(23)21-6-16(24)25/h1-5,8H,6-7H2,(H,21,23)(H,24,25)/b14-5-
InChIKeyUKLQUSHHIRFHAG-RZNTYIFUSA-N
XLogP3.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid (CID 11166937) is 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)CN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S.
What is the InChIKey of 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
The InChIKey is UKLQUSHHIRFHAG-RZNTYIFUSA-N. The full InChI is InChI=1S/C18H12F2N2O4S3/c19-12-2-1-9(4-13(12)20)10-3-11(28-8-10)5-14-17(26)22(18(27)29-14)7-15(23)21-6-16(24)25/h1-5,8H,6-7H2,(H,21,23)(H,24,25)/b14-5-.
What are the key properties of 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid has a molecular weight of 454.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 11166937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).