(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C21H19NO4S — CID 2339979

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2csc(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C21H19NO4S/c1-24-18-10-8-15(12-19(18)25-2)9-11-20(23)26-13-17-14-27-21(22-17)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3/b11-9+
InChIKeyVXLCOTBEMMUURS-PKNBQFBNSA-N
MW381.45 g/mol
LogP4.58
Rot. Bonds7

About (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 2339979) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID2339979
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2csc(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C21H19NO4S/c1-24-18-10-8-15(12-19(18)25-2)9-11-20(23)26-13-17-14-27-21(22-17)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3/b11-9+
InChIKeyVXLCOTBEMMUURS-PKNBQFBNSA-N
XLogP4.58
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 2339979) is (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCc2csc(-c3ccccc3)n2)cc1OC.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is VXLCOTBEMMUURS-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-24-18-10-8-15(12-19(18)25-2)9-11-20(23)26-13-17-14-27-21(22-17)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3/b11-9+.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 381.45 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2339979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).