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

C23H23F2N3O3S3 — CID 11191670

IUPAC2-[4-[2-[(5Z)-5-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid
SMILESC/C(=C1/SC(=S)N(CCN2CCN(CC(=O)O)CC2)C1=O)c1cc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C23H23F2N3O3S3/c1-14(19-11-16(13-33-19)15-2-3-17(24)18(25)10-15)21-22(31)28(23(32)34-21)9-8-26-4-6-27(7-5-26)12-20(29)30/h2-3,10-11,13H,4-9,12H2,1H3,(H,29,30)/b21-14-
InChIKeyFBBYKTTVLFFRQY-STZFKDTASA-N
MW523.65 g/mol
LogP3.99
Rot. Bonds7

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

2-[4-[2-[(5Z)-5-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid (PubChem CID 11191670) has the molecular formula C23H23F2N3O3S3 and a molecular weight of 523.65 g/mol. Its IUPAC name is 2-[4-[2-[(5Z)-5-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(5Z)-5-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid
PubChem CID11191670
Molecular FormulaC23H23F2N3O3S3
Molecular Weight523.65 g/mol
Exact Mass523.09
IUPAC Name2-[4-[2-[(5Z)-5-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid
SMILESC/C(=C1/SC(=S)N(CCN2CCN(CC(=O)O)CC2)C1=O)c1cc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C23H23F2N3O3S3/c1-14(19-11-16(13-33-19)15-2-3-17(24)18(25)10-15)21-22(31)28(23(32)34-21)9-8-26-4-6-27(7-5-26)12-20(29)30/h2-3,10-11,13H,4-9,12H2,1H3,(H,29,30)/b21-14-
InChIKeyFBBYKTTVLFFRQY-STZFKDTASA-N
XLogP3.99
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 53.99
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-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[(5Z)-5-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid (CID 11191670) is 2-[4-[2-[(5Z)-5-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-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-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[(5Z)-5-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid is C/C(=C1/SC(=S)N(CCN2CCN(CC(=O)O)CC2)C1=O)c1cc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of 2-[4-[2-[(5Z)-5-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid?
The InChIKey is FBBYKTTVLFFRQY-STZFKDTASA-N. The full InChI is InChI=1S/C23H23F2N3O3S3/c1-14(19-11-16(13-33-19)15-2-3-17(24)18(25)10-15)21-22(31)28(23(32)34-21)9-8-26-4-6-27(7-5-26)12-20(29)30/h2-3,10-11,13H,4-9,12H2,1H3,(H,29,30)/b21-14-.
What are the key properties of 2-[4-[2-[(5Z)-5-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid?
2-[4-[2-[(5Z)-5-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid has a molecular weight of 523.65 g/mol, XLogP of 3.99, 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-[1-[4-(3,4-difluorophenyl)thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 11191670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).