ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate

C22H21NO4S — CID 10046226

IUPACethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C22H21NO4S/c1-4-27-20(24)14-13-19-23-21(15-5-9-17(25-2)10-6-15)22(28-19)16-7-11-18(26-3)12-8-16/h5-14H,4H2,1-3H3/b14-13+
InChIKeyQZLKGPOATZVWDO-BUHFOSPRSA-N
MW395.48 g/mol
LogP5.07
Rot. Bonds7

About ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate

ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate (PubChem CID 10046226) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate
PubChem CID10046226
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nameethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIInChI=1S/C22H21NO4S/c1-4-27-20(24)14-13-19-23-21(15-5-9-17(25-2)10-6-15)22(28-19)16-7-11-18(26-3)12-8-16/h5-14H,4H2,1-3H3/b14-13+
InChIKeyQZLKGPOATZVWDO-BUHFOSPRSA-N
XLogP5.07
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.07
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

Itazigrel
CID 51087
FR-122047
CID 196841
2-[(1S)-5-{3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10003213
2-[2-Methyl-4-(2-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethyl)phenoxy]acetic acid
CID 10274627
2-(4-Methoxyphenyl)-5-phenylthiazol-4-ol
CID 14425906
1-((4,5-Bis(4-methoxyphenyl)-2-thiazoyl)carbonyl)-4-methylpiperazine
CID 196840
2-Methyl-2-[4-(2-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethyl)phenoxy]propanoic acid
CID 16109183
2-[4-(4-Methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 772515
3-{4-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-propionic acid
CID 9823501
(E)-3-{2-Methyl-4-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-acrylic acid
CID 9932563
2-Aminomethyl-4,5-bis(4-methoxyphenyl)thiazole
CID 9973662
Diethyl 4-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 9984974

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate (CID 10046226) is ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1.
What is the InChIKey of ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate?
The InChIKey is QZLKGPOATZVWDO-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-4-27-20(24)14-13-19-23-21(15-5-9-17(25-2)10-6-15)22(28-19)16-7-11-18(26-3)12-8-16/h5-14H,4H2,1-3H3/b14-13+.
What are the key properties of ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate?
ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate has a molecular weight of 395.48 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate is sourced from PubChem (CID 10046226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).