(E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid

C20H14Cl2N4O2S — CID 67334610

IUPAC(E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cnc3sc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIInChI=1S/C20H14Cl2N4O2S/c21-15-7-3-13(9-16(15)22)10-23-19-25-26-17(11-24-20(26)29-19)14-5-1-12(2-6-14)4-8-18(27)28/h1-9,11H,10H2,(H,23,25)(H,27,28)/b8-4+
InChIKeyANCKIGZDEUUTJS-XBXARRHUSA-N
MW445.33 g/mol
LogP5.47
Rot. Bonds6

About (E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid (PubChem CID 67334610) has the molecular formula C20H14Cl2N4O2S and a molecular weight of 445.33 g/mol. Its IUPAC name is (E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid
PubChem CID67334610
Molecular FormulaC20H14Cl2N4O2S
Molecular Weight445.33 g/mol
Exact Mass444.02
IUPAC Name(E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cnc3sc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIInChI=1S/C20H14Cl2N4O2S/c21-15-7-3-13(9-16(15)22)10-23-19-25-26-17(11-24-20(26)29-19)14-5-1-12(2-6-14)4-8-18(27)28/h1-9,11H,10H2,(H,23,25)(H,27,28)/b8-4+
InChIKeyANCKIGZDEUUTJS-XBXARRHUSA-N
XLogP5.47
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid (CID 67334610) is (E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2cnc3sc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1.
What is the InChIKey of (E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is ANCKIGZDEUUTJS-XBXARRHUSA-N. The full InChI is InChI=1S/C20H14Cl2N4O2S/c21-15-7-3-13(9-16(15)22)10-23-19-25-26-17(11-24-20(26)29-19)14-5-1-12(2-6-14)4-8-18(27)28/h1-9,11H,10H2,(H,23,25)(H,27,28)/b8-4+.
What are the key properties of (E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 445.33 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[(3,4-dichlorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67334610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).