(5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

C28H26N2O3S — CID 17045289

IUPAC(5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)S/C1=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C28H26N2O3S/c31-27-26(34-28(29-27)30-15-7-8-16-30)18-23-13-14-24(32-19-21-9-3-1-4-10-21)25(17-23)33-20-22-11-5-2-6-12-22/h1-6,9-14,17-18H,7-8,15-16,19-20H2/b26-18+
InChIKeyDGHQIMSEWBCCTJ-NLRVBDNBSA-N
MW470.59 g/mol
LogP5.91
Rot. Bonds7

About (5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

(5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 17045289) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is (5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID17045289
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC Name(5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)S/C1=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C28H26N2O3S/c31-27-26(34-28(29-27)30-15-7-8-16-30)18-23-13-14-24(32-19-21-9-3-1-4-10-21)25(17-23)33-20-22-11-5-2-6-12-22/h1-6,9-14,17-18H,7-8,15-16,19-20H2/b26-18+
InChIKeyDGHQIMSEWBCCTJ-NLRVBDNBSA-N
XLogP5.91
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11582614
(5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 21369741
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 5294434
5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4919664
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride
CID 171151414
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 17045321
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 4753525
(6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260030
(5Z)-2-(4-methylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2000831
(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 21369751
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 6137559
(5Z)-5-[[3-[(Z)-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230258

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 17045289) is (5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCC2)S/C1=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of (5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is DGHQIMSEWBCCTJ-NLRVBDNBSA-N. The full InChI is InChI=1S/C28H26N2O3S/c31-27-26(34-28(29-27)30-15-7-8-16-30)18-23-13-14-24(32-19-21-9-3-1-4-10-21)25(17-23)33-20-22-11-5-2-6-12-22/h1-6,9-14,17-18H,7-8,15-16,19-20H2/b26-18+.
What are the key properties of (5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 470.59 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 17045289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).