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

C22H21F2N3O3S3 — CID 11364221

IUPAC2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCN2C(=O)/C(=C/c3cc(-c4ccc(F)c(F)c4)cs3)SC2=S)CC1
InChIInChI=1S/C22H21F2N3O3S3/c23-17-2-1-14(10-18(17)24)15-9-16(32-13-15)11-19-21(30)27(22(31)33-19)8-7-25-3-5-26(6-4-25)12-20(28)29/h1-2,9-11,13H,3-8,12H2,(H,28,29)/b19-11-
InChIKeyVCAVPFCFSRZTNJ-ODLFYWEKSA-N
MW509.63 g/mol
LogP3.60
Rot. Bonds7

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

2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid (PubChem CID 11364221) has the molecular formula C22H21F2N3O3S3 and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid
PubChem CID11364221
Molecular FormulaC22H21F2N3O3S3
Molecular Weight509.63 g/mol
Exact Mass509.07
IUPAC Name2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCN2C(=O)/C(=C/c3cc(-c4ccc(F)c(F)c4)cs3)SC2=S)CC1
InChIInChI=1S/C22H21F2N3O3S3/c23-17-2-1-14(10-18(17)24)15-9-16(32-13-15)11-19-21(30)27(22(31)33-19)8-7-25-3-5-26(6-4-25)12-20(28)29/h1-2,9-11,13H,3-8,12H2,(H,28,29)/b19-11-
InChIKeyVCAVPFCFSRZTNJ-ODLFYWEKSA-N
XLogP3.60
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid (CID 11364221) is 2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CCN2C(=O)/C(=C/c3cc(-c4ccc(F)c(F)c4)cs3)SC2=S)CC1.
What is the InChIKey of 2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid?
The InChIKey is VCAVPFCFSRZTNJ-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H21F2N3O3S3/c23-17-2-1-14(10-18(17)24)15-9-16(32-13-15)11-19-21(30)27(22(31)33-19)8-7-25-3-5-26(6-4-25)12-20(28)29/h1-2,9-11,13H,3-8,12H2,(H,28,29)/b19-11-.
What are the key properties of 2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid?
2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid has a molecular weight of 509.63 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 11364221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).