2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid

C21H17NO4S2 — CID 18839138

IUPAC2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
SMILESC=CCOc1ccccc1/C=C1\SC(=S)N(c2ccc(CC(=O)O)cc2)C1=O
InChIInChI=1S/C21H17NO4S2/c1-2-11-26-17-6-4-3-5-15(17)13-18-20(25)22(21(27)28-18)16-9-7-14(8-10-16)12-19(23)24/h2-10,13H,1,11-12H2,(H,23,24)/b18-13-
InChIKeyYGHYUBSMSBCIIT-AQTBWJFISA-N
MW411.50 g/mol
LogP4.28
Rot. Bonds7

About 2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid

2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid (PubChem CID 18839138) has the molecular formula C21H17NO4S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
PubChem CID18839138
Molecular FormulaC21H17NO4S2
Molecular Weight411.50 g/mol
Exact Mass411.06
IUPAC Name2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
SMILESC=CCOc1ccccc1/C=C1\SC(=S)N(c2ccc(CC(=O)O)cc2)C1=O
InChIInChI=1S/C21H17NO4S2/c1-2-11-26-17-6-4-3-5-15(17)13-18-20(25)22(21(27)28-18)16-9-7-14(8-10-16)12-19(23)24/h2-10,13H,1,11-12H2,(H,23,24)/b18-13-
InChIKeyYGHYUBSMSBCIIT-AQTBWJFISA-N
XLogP4.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206498
N-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6136201
(5Z)-3-phenyl-5-[[2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6524303
(2R)-2-[(5E)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 40648575
2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862564
2-[4-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839166
2-[4-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 27408511
3-[2-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27417974
(2S)-2-[(5E)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 40634815
3-(4-nitrophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4085059
(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262552
2-[2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126358234

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid (CID 18839138) is 2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid is C=CCOc1ccccc1/C=C1\SC(=S)N(c2ccc(CC(=O)O)cc2)C1=O.
What is the InChIKey of 2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The InChIKey is YGHYUBSMSBCIIT-AQTBWJFISA-N. The full InChI is InChI=1S/C21H17NO4S2/c1-2-11-26-17-6-4-3-5-15(17)13-18-20(25)22(21(27)28-18)16-9-7-14(8-10-16)12-19(23)24/h2-10,13H,1,11-12H2,(H,23,24)/b18-13-.
What are the key properties of 2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid has a molecular weight of 411.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 18839138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).