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

C18H14N4O3S — CID 67337005

IUPAC(E)-3-[4-[2-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cn3nc(NCc4ccco4)sc3n2)cc1
InChIInChI=1S/C18H14N4O3S/c23-16(24)8-5-12-3-6-13(7-4-12)15-11-22-18(20-15)26-17(21-22)19-10-14-2-1-9-25-14/h1-9,11H,10H2,(H,19,21)(H,23,24)/b8-5+
InChIKeyPUHLSZLZEJOOOB-VMPITWQZSA-N
MW366.40 g/mol
LogP3.76
Rot. Bonds6

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

(E)-3-[4-[2-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid (PubChem CID 67337005) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is (E)-3-[4-[2-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid
PubChem CID67337005
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name(E)-3-[4-[2-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cn3nc(NCc4ccco4)sc3n2)cc1
InChIInChI=1S/C18H14N4O3S/c23-16(24)8-5-12-3-6-13(7-4-12)15-11-22-18(20-15)26-17(21-22)19-10-14-2-1-9-25-14/h1-9,11H,10H2,(H,19,21)(H,23,24)/b8-5+
InChIKeyPUHLSZLZEJOOOB-VMPITWQZSA-N
XLogP3.76
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid (CID 67337005) is (E)-3-[4-[2-(furan-2-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-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2cn3nc(NCc4ccco4)sc3n2)cc1.
What is the InChIKey of (E)-3-[4-[2-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid?
The InChIKey is PUHLSZLZEJOOOB-VMPITWQZSA-N. The full InChI is InChI=1S/C18H14N4O3S/c23-16(24)8-5-12-3-6-13(7-4-12)15-11-22-18(20-15)26-17(21-22)19-10-14-2-1-9-25-14/h1-9,11H,10H2,(H,19,21)(H,23,24)/b8-5+.
What are the key properties of (E)-3-[4-[2-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid has a molecular weight of 366.40 g/mol, XLogP of 3.76, 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-(furan-2-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67337005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).