ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate

C23H23NO4S — CID 123669003

IUPACethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate
SMILESCCOC(=O)C=C(c1ncc(C)s1)c1cc(OCc2ccccc2)ccc1OC
InChIInChI=1S/C23H23NO4S/c1-4-27-22(25)13-20(23-24-14-16(2)29-23)19-12-18(10-11-21(19)26-3)28-15-17-8-6-5-7-9-17/h5-14H,4,15H2,1-3H3
InChIKeySCIPWPURVGANRA-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.03
Rot. Bonds8

About ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate

ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate (PubChem CID 123669003) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate
PubChem CID123669003
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Nameethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate
SMILESCCOC(=O)C=C(c1ncc(C)s1)c1cc(OCc2ccccc2)ccc1OC
InChIInChI=1S/C23H23NO4S/c1-4-27-22(25)13-20(23-24-14-16(2)29-23)19-12-18(10-11-21(19)26-3)28-15-17-8-6-5-7-9-17/h5-14H,4,15H2,1-3H3
InChIKeySCIPWPURVGANRA-UHFFFAOYSA-N
XLogP5.03
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.03
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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Related Compounds

ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
CID 54056047
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
CID 23087678
ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
ethyl (E)-3-(2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102309809
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl 3-(3-bromo-5-chlorophenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate
CID 123371652
ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate
CID 170599688
ethyl (Z)-2-formamido-3-(2-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 5368608
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate (CID 123669003) is ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate is CCOC(=O)C=C(c1ncc(C)s1)c1cc(OCc2ccccc2)ccc1OC.
What is the InChIKey of ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate?
The InChIKey is SCIPWPURVGANRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-4-27-22(25)13-20(23-24-14-16(2)29-23)19-12-18(10-11-21(19)26-3)28-15-17-8-6-5-7-9-17/h5-14H,4,15H2,1-3H3.
What are the key properties of ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate?
ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate has a molecular weight of 409.51 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 123669003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).