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

C17H14N2O4S3 — CID 24505486

IUPAC2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1nc(COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)cs1
InChIInChI=1S/C17H14N2O4S3/c1-10-18-12(9-25-10)8-23-13-4-2-11(3-5-13)6-14-16(22)19(7-15(20)21)17(24)26-14/h2-6,9H,7-8H2,1H3,(H,20,21)/b14-6-
InChIKeyBEOXYKAPFKQTMC-NSIKDUERSA-N
MW406.51 g/mol
LogP3.32
Rot. Bonds6

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

2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 24505486) has the molecular formula C17H14N2O4S3 and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID24505486
Molecular FormulaC17H14N2O4S3
Molecular Weight406.51 g/mol
Exact Mass406.01
IUPAC Name2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1nc(COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)cs1
InChIInChI=1S/C17H14N2O4S3/c1-10-18-12(9-25-10)8-23-13-4-2-11(3-5-13)6-14-16(22)19(7-15(20)21)17(24)26-14/h2-6,9H,7-8H2,1H3,(H,20,21)/b14-6-
InChIKeyBEOXYKAPFKQTMC-NSIKDUERSA-N
XLogP3.32
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.32
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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Related Compounds

2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71816436
2-[(5E)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18774182
2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1361002
2-[(5Z)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2246920
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 174918304
2-[5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4526574
2-[(5Z)-4-oxo-5-[(4-propylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754239
N-tert-butyl-2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 34886604

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 24505486) is 2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1nc(COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)cs1.
What is the InChIKey of 2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is BEOXYKAPFKQTMC-NSIKDUERSA-N. The full InChI is InChI=1S/C17H14N2O4S3/c1-10-18-12(9-25-10)8-23-13-4-2-11(3-5-13)6-14-16(22)19(7-15(20)21)17(24)26-14/h2-6,9H,7-8H2,1H3,(H,20,21)/b14-6-.
What are the key properties of 2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 406.51 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 24505486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).