2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide

C21H17BrN4O3S — CID 122187374

IUPAC2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(-c2cn3nc(-c4ccc(OC)c(OC)c4)sc3n2)c1
InChIInChI=1S/C21H17BrN4O3S/c1-12(22)19(27)23-15-6-4-5-13(9-15)16-11-26-21(24-16)30-20(25-26)14-7-8-17(28-2)18(10-14)29-3/h4-11H,1H2,2-3H3,(H,23,27)
InChIKeyBJDKBAIGGISABA-UHFFFAOYSA-N
MW485.36 g/mol
LogP4.99
Rot. Bonds6

About 2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide

2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide (PubChem CID 122187374) has the molecular formula C21H17BrN4O3S and a molecular weight of 485.36 g/mol. Its IUPAC name is 2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide
PubChem CID122187374
Molecular FormulaC21H17BrN4O3S
Molecular Weight485.36 g/mol
Exact Mass484.02
IUPAC Name2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(-c2cn3nc(-c4ccc(OC)c(OC)c4)sc3n2)c1
InChIInChI=1S/C21H17BrN4O3S/c1-12(22)19(27)23-15-6-4-5-13(9-15)16-11-26-21(24-16)30-20(25-26)14-7-8-17(28-2)18(10-14)29-3/h4-11H,1H2,2-3H3,(H,23,27)
InChIKeyBJDKBAIGGISABA-UHFFFAOYSA-N
XLogP4.99
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 54.99
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide?
The IUPAC name of 2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide (CID 122187374) is 2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for 2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide is C=C(Br)C(=O)Nc1cccc(-c2cn3nc(-c4ccc(OC)c(OC)c4)sc3n2)c1.
What is the InChIKey of 2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide?
The InChIKey is BJDKBAIGGISABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3S/c1-12(22)19(27)23-15-6-4-5-13(9-15)16-11-26-21(24-16)30-20(25-26)14-7-8-17(28-2)18(10-14)29-3/h4-11H,1H2,2-3H3,(H,23,27).
What are the key properties of 2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide?
2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide has a molecular weight of 485.36 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122187374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).