(E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one

C23H21N3O4S — CID 122191141

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nc3sc(C)nn3c2/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H21N3O4S/c1-14-25-26-18(10-11-19(27)16-7-12-20(29-3)21(13-16)30-4)22(24-23(26)31-14)15-5-8-17(28-2)9-6-15/h5-13H,1-4H3/b11-10+
InChIKeySVHFOAGYBMYOQM-ZHACJKMWSA-N
MW435.51 g/mol
LogP4.69
Rot. Bonds7

About (E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one (PubChem CID 122191141) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one
PubChem CID122191141
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nc3sc(C)nn3c2/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H21N3O4S/c1-14-25-26-18(10-11-19(27)16-7-12-20(29-3)21(13-16)30-4)22(24-23(26)31-14)15-5-8-17(28-2)9-6-15/h5-13H,1-4H3/b11-10+
InChIKeySVHFOAGYBMYOQM-ZHACJKMWSA-N
XLogP4.69
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
(E)-1-(3,4-dimethylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
CID 51353296
3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70896459
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
2-methyl-6-(4-propoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197835
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 54119628
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561063
(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19559414
2-[4-[(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 55471048
3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 4099769

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one (CID 122191141) is (E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one is COc1ccc(-c2nc3sc(C)nn3c2/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one?
The InChIKey is SVHFOAGYBMYOQM-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-14-25-26-18(10-11-19(27)16-7-12-20(29-3)21(13-16)30-4)22(24-23(26)31-14)15-5-8-17(28-2)9-6-15/h5-13H,1-4H3/b11-10+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one has a molecular weight of 435.51 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 122191141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).