methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

C20H14F3N3O3S — CID 170454065

IUPACmethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=C\c2ccc(C(F)(F)F)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C20H14F3N3O3S/c1-29-17(27)11-16-18(28)26(15-5-3-2-4-6-15)19(30-16)25-24-12-13-7-9-14(10-8-13)20(21,22)23/h2-12H,1H3/b16-11+,24-12+,25-19-
InChIKeyMILMQRXURVRDIG-QBVTXZDMSA-N
MW433.41 g/mol
LogP4.23
Rot. Bonds4

About methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 170454065) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
PubChem CID170454065
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Namemethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=C\c2ccc(C(F)(F)F)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C20H14F3N3O3S/c1-29-17(27)11-16-18(28)26(15-5-3-2-4-6-15)19(30-16)25-24-12-13-7-9-14(10-8-13)20(21,22)23/h2-12H,1H3/b16-11+,24-12+,25-19-
InChIKeyMILMQRXURVRDIG-QBVTXZDMSA-N
XLogP4.23
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (CID 170454065) is methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=C\c2ccc(C(F)(F)F)cc2)N(c2ccccc2)C1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is MILMQRXURVRDIG-QBVTXZDMSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c1-29-17(27)11-16-18(28)26(15-5-3-2-4-6-15)19(30-16)25-24-12-13-7-9-14(10-8-13)20(21,22)23/h2-12H,1H3/b16-11+,24-12+,25-19-.
What are the key properties of methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 433.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 170454065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).