2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C29H24F3NO5S2 — CID 6479790

IUPAC2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESC[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C29H24F3NO5S2/c1-18(20-8-4-2-5-9-20)17-37-22-13-12-19(15-24-27(36)33(16-25(34)35)28(39)40-24)14-23(22)38-26(29(30,31)32)21-10-6-3-7-11-21/h2-15,18,26H,16-17H2,1H3,(H,34,35)/b24-15-/t18-,26+/m1/s1
InChIKeyLHYRKNFTTKMDNQ-WQFLCVAXSA-N
MW587.64 g/mol
LogP6.84
Rot. Bonds10

About 2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6479790) has the molecular formula C29H24F3NO5S2 and a molecular weight of 587.64 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6479790
Molecular FormulaC29H24F3NO5S2
Molecular Weight587.64 g/mol
Exact Mass587.10
IUPAC Name2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESC[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C29H24F3NO5S2/c1-18(20-8-4-2-5-9-20)17-37-22-13-12-19(15-24-27(36)33(16-25(34)35)28(39)40-24)14-23(22)38-26(29(30,31)32)21-10-6-3-7-11-21/h2-15,18,26H,16-17H2,1H3,(H,34,35)/b24-15-/t18-,26+/m1/s1
InChIKeyLHYRKNFTTKMDNQ-WQFLCVAXSA-N
XLogP6.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 56.84
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6479790) is 2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is C[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is LHYRKNFTTKMDNQ-WQFLCVAXSA-N. The full InChI is InChI=1S/C29H24F3NO5S2/c1-18(20-8-4-2-5-9-20)17-37-22-13-12-19(15-24-27(36)33(16-25(34)35)28(39)40-24)14-23(22)38-26(29(30,31)32)21-10-6-3-7-11-21/h2-15,18,26H,16-17H2,1H3,(H,34,35)/b24-15-/t18-,26+/m1/s1.
What are the key properties of 2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 587.64 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-[[4-[(2S)-2-phenylpropoxy]-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6479790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).