(5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one

C25H22N2O4S — CID 58795362

IUPAC(5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N(c3ccccc3)c3ccccc3)=NC2=O)cc(OC)c1OC
InChIInChI=1S/C25H22N2O4S/c1-29-20-14-17(15-21(30-2)23(20)31-3)16-22-24(28)26-25(32-22)27(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16H,1-3H3/b22-16+
InChIKeyMFLPDTXUTXZMLB-CJLVFECKSA-N
MW446.53 g/mol
LogP5.52
Rot. Bonds6

About (5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one

(5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 58795362) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is (5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID58795362
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name(5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N(c3ccccc3)c3ccccc3)=NC2=O)cc(OC)c1OC
InChIInChI=1S/C25H22N2O4S/c1-29-20-14-17(15-21(30-2)23(20)31-3)16-22-24(28)26-25(32-22)27(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16H,1-3H3/b22-16+
InChIKeyMFLPDTXUTXZMLB-CJLVFECKSA-N
XLogP5.52
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one
CID 58795339
(5E)-5-benzylidene-2-(N-methylanilino)-1,3-thiazol-4-one
CID 2249423
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850674
sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one
CID 87711215
(5E)-2-phenylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135509300
(5Z)-3-(3-methylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18836772
2-(diethylamino)-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-4-one
CID 69014599
(5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 94849036
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428
(5Z)-3-anilino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1363961
(5E)-2-amino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1370496
2-amino-5-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2901471

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 58795362) is (5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N(c3ccccc3)c3ccccc3)=NC2=O)cc(OC)c1OC.
What is the InChIKey of (5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is MFLPDTXUTXZMLB-CJLVFECKSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-29-20-14-17(15-21(30-2)23(20)31-3)16-22-24(28)26-25(32-22)27(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16H,1-3H3/b22-16+.
What are the key properties of (5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 446.53 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(N-phenylanilino)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58795362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).