(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

C22H22N2O2S — CID 21369751

IUPAC(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCc1ccc(COc2ccccc2/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C22H22N2O2S/c1-16-8-10-17(11-9-16)15-26-19-7-3-2-6-18(19)14-20-21(25)23-22(27-20)24-12-4-5-13-24/h2-3,6-11,14H,4-5,12-13,15H2,1H3/b20-14-
InChIKeyMQHCSRBHUIRYPC-ZHZULCJRSA-N
MW378.50 g/mol
LogP4.64
Rot. Bonds4

About (5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 21369751) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is (5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID21369751
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCc1ccc(COc2ccccc2/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C22H22N2O2S/c1-16-8-10-17(11-9-16)15-26-19-7-3-2-6-18(19)14-20-21(25)23-22(27-20)24-12-4-5-13-24/h2-3,6-11,14H,4-5,12-13,15H2,1H3/b20-14-
InChIKeyMQHCSRBHUIRYPC-ZHZULCJRSA-N
XLogP4.64
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 21369751) is (5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is Cc1ccc(COc2ccccc2/C=C2\SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is MQHCSRBHUIRYPC-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-16-8-10-17(11-9-16)15-26-19-7-3-2-6-18(19)14-20-21(25)23-22(27-20)24-12-4-5-13-24/h2-3,6-11,14H,4-5,12-13,15H2,1H3/b20-14-.
What are the key properties of (5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 378.50 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 21369751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).