methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate

C21H17NO3S — CID 118719672

IUPACmethyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIInChI=1S/C21H17NO3S/c1-14-3-10-17(11-4-14)21-22-20(24)18(26-21)13-16-7-5-15(6-8-16)9-12-19(23)25-2/h3-13H,1-2H3/b12-9+,18-13-
InChIKeyQQJYJVZBMJQJJP-KTYKIUSQSA-N
MW363.44 g/mol
LogP4.24
Rot. Bonds4

About methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate (PubChem CID 118719672) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate
PubChem CID118719672
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Namemethyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIInChI=1S/C21H17NO3S/c1-14-3-10-17(11-4-14)21-22-20(24)18(26-21)13-16-7-5-15(6-8-16)9-12-19(23)25-2/h3-13H,1-2H3/b12-9+,18-13-
InChIKeyQQJYJVZBMJQJJP-KTYKIUSQSA-N
XLogP4.24
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.24
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 methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate (CID 118719672) is methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1.
What is the InChIKey of methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate?
The InChIKey is QQJYJVZBMJQJJP-KTYKIUSQSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-14-3-10-17(11-4-14)21-22-20(24)18(26-21)13-16-7-5-15(6-8-16)9-12-19(23)25-2/h3-13H,1-2H3/b12-9+,18-13-.
What are the key properties of methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate has a molecular weight of 363.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 118719672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).