(E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid

C19H15N5O2S — CID 67335354

IUPAC(E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cn3nc(NCc4cccnc4)sc3n2)cc1
InChIInChI=1S/C19H15N5O2S/c25-17(26)8-5-13-3-6-15(7-4-13)16-12-24-19(22-16)27-18(23-24)21-11-14-2-1-9-20-10-14/h1-10,12H,11H2,(H,21,23)(H,25,26)/b8-5+
InChIKeyGQRZPZQUDHININ-VMPITWQZSA-N
MW377.43 g/mol
LogP3.56
Rot. Bonds6

About (E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid (PubChem CID 67335354) has the molecular formula C19H15N5O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is (E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid
PubChem CID67335354
Molecular FormulaC19H15N5O2S
Molecular Weight377.43 g/mol
Exact Mass377.09
IUPAC Name(E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cn3nc(NCc4cccnc4)sc3n2)cc1
InChIInChI=1S/C19H15N5O2S/c25-17(26)8-5-13-3-6-15(7-4-13)16-12-24-19(22-16)27-18(23-24)21-11-14-2-1-9-20-10-14/h1-10,12H,11H2,(H,21,23)(H,25,26)/b8-5+
InChIKeyGQRZPZQUDHININ-VMPITWQZSA-N
XLogP3.56
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67220988
(E)-3-[4-[2-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid
CID 67337005
6-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67222385
6-[3-(dimethylamino)phenyl]-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67221992
N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67108322
N-(pyridin-3-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67222014
N-[(3,4-dimethoxyphenyl)methyl]-6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133462771
N-prop-2-ynyl-6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133481591
N-phenyl-6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133462554
2-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]butan-1-ol
CID 133462654
6-phenyl-2-(pyridin-3-ylmethylsulfonyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 11314285
1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol
CID 133463715

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid (CID 67335354) is (E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2cn3nc(NCc4cccnc4)sc3n2)cc1.
What is the InChIKey of (E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid?
The InChIKey is GQRZPZQUDHININ-VMPITWQZSA-N. The full InChI is InChI=1S/C19H15N5O2S/c25-17(26)8-5-13-3-6-15(7-4-13)16-12-24-19(22-16)27-18(23-24)21-11-14-2-1-9-20-10-14/h1-10,12H,11H2,(H,21,23)(H,25,26)/b8-5+.
What are the key properties of (E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid has a molecular weight of 377.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(pyridin-3-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67335354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).