[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate

C19H15NO3S2 — CID 1296947

IUPAC[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2cccc(/C=C3\SC(=S)N(C)C3=O)c2)c1
InChIInChI=1S/C19H15NO3S2/c1-12-5-3-7-14(9-12)18(22)23-15-8-4-6-13(10-15)11-16-17(21)20(2)19(24)25-16/h3-11H,1-2H3/b16-11-
InChIKeyBWJREWSGVQTYMC-WJDWOHSUSA-N
MW369.47 g/mol
LogP4.05
Rot. Bonds3

About [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate

[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate (PubChem CID 1296947) has the molecular formula C19H15NO3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
PubChem CID1296947
Molecular FormulaC19H15NO3S2
Molecular Weight369.47 g/mol
Exact Mass369.05
IUPAC Name[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2cccc(/C=C3\SC(=S)N(C)C3=O)c2)c1
InChIInChI=1S/C19H15NO3S2/c1-12-5-3-7-14(9-12)18(22)23-15-8-4-6-13(10-15)11-16-17(21)20(2)19(24)25-16/h3-11H,1-2H3/b16-11-
InChIKeyBWJREWSGVQTYMC-WJDWOHSUSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate with MolForge

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Related Compounds

[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2181429
(5Z)-3-methyl-5-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6184090
(5Z)-3-methyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988232
[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
CID 3096741
2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2294790
2-[(5Z)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2294792
[3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1295273
(5Z)-5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278042
[2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 1295877
3-methyl-5-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905272
[2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 6046531
3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890756

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate (CID 1296947) is [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2cccc(/C=C3\SC(=S)N(C)C3=O)c2)c1.
What is the InChIKey of [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate?
The InChIKey is BWJREWSGVQTYMC-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H15NO3S2/c1-12-5-3-7-14(9-12)18(22)23-15-8-4-6-13(10-15)11-16-17(21)20(2)19(24)25-16/h3-11H,1-2H3/b16-11-.
What are the key properties of [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate?
[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate has a molecular weight of 369.47 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 1296947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).