2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C20H14NO5S2- — CID 2294790

IUPAC2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCc1cccc(C(=O)Oc2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)cc2)c1
InChIInChI=1S/C20H15NO5S2/c1-12-3-2-4-14(9-12)19(25)26-15-7-5-13(6-8-15)10-16-18(24)21(11-17(22)23)20(27)28-16/h2-10H,11H2,1H3,(H,22,23)/p-1/b16-10+
InChIKeyHRWZEPDZXLUTSJ-MHWRWJLKSA-M
MW412.47 g/mol
LogP2.17
Rot. Bonds5

About 2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 2294790) has the molecular formula C20H14NO5S2- and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID2294790
Molecular FormulaC20H14NO5S2-
Molecular Weight412.47 g/mol
Exact Mass412.03
IUPAC Name2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCc1cccc(C(=O)Oc2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)cc2)c1
InChIInChI=1S/C20H15NO5S2/c1-12-3-2-4-14(9-12)19(25)26-15-7-5-13(6-8-15)10-16-18(24)21(11-17(22)23)20(27)28-16/h2-10H,11H2,1H3,(H,22,23)/p-1/b16-10+
InChIKeyHRWZEPDZXLUTSJ-MHWRWJLKSA-M
XLogP2.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2294792
[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
CID 3096741
2-[(5E)-5-[[4-(2-iodobenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2262746
[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
CID 1296947
[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 2250712
[4-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 4650445
2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2249575
2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2252199
2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 7344222
[4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 2173927
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate
CID 126278708

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 2294790) is 2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is Cc1cccc(C(=O)Oc2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)cc2)c1.
What is the InChIKey of 2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is HRWZEPDZXLUTSJ-MHWRWJLKSA-M. The full InChI is InChI=1S/C20H15NO5S2/c1-12-3-2-4-14(9-12)19(25)26-15-7-5-13(6-8-15)10-16-18(24)21(11-17(22)23)20(27)28-16/h2-10H,11H2,1H3,(H,22,23)/p-1/b16-10+.
What are the key properties of 2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 412.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2294790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).