2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid

C19H18N2O5S — CID 55471048

IUPAC2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)/C=C/c2c(C)nc3sc(C)cn23)ccc1OCC(=O)O
InChIInChI=1S/C19H18N2O5S/c1-11-9-21-14(12(2)20-19(21)27-11)5-6-15(22)13-4-7-16(17(8-13)25-3)26-10-18(23)24/h4-9H,10H2,1-3H3,(H,23,24)/b6-5+
InChIKeySFSZHLRUIGBYQI-AATRIKPKSA-N
MW386.43 g/mol
LogP3.38
Rot. Bonds7

About 2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid

2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid (PubChem CID 55471048) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
PubChem CID55471048
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C(=O)/C=C/c2c(C)nc3sc(C)cn23)ccc1OCC(=O)O
InChIInChI=1S/C19H18N2O5S/c1-11-9-21-14(12(2)20-19(21)27-11)5-6-15(22)13-4-7-16(17(8-13)25-3)26-10-18(23)24/h4-9H,10H2,1-3H3,(H,23,24)/b6-5+
InChIKeySFSZHLRUIGBYQI-AATRIKPKSA-N
XLogP3.38
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51353474
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448690
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
2-[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]acetic acid
CID 9448715
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 7973385
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069
1-(2,4-difluorophenyl)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one
CID 76855112
4-[2-methoxy-4-[(E)-3-(3,5,6-trimethylpyrazin-2-yl)prop-2-enoyl]phenoxy]butanoic acid
CID 169098182

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid (CID 55471048) is 2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid is COc1cc(C(=O)/C=C/c2c(C)nc3sc(C)cn23)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is SFSZHLRUIGBYQI-AATRIKPKSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-11-9-21-14(12(2)20-19(21)27-11)5-6-15(22)13-4-7-16(17(8-13)25-3)26-10-18(23)24/h4-9H,10H2,1-3H3,(H,23,24)/b6-5+.
What are the key properties of 2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 386.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 55471048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).