4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid

C26H21N5O3S — CID 154081968

IUPAC4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C=Cc3nc4ccccc4s3)nc3c(N4CCOCC4)ccnn23)cc1
InChIInChI=1S/C26H21N5O3S/c32-26(33)18-7-5-17(6-8-18)24-20(9-10-23-28-19-3-1-2-4-22(19)35-23)29-25-21(11-12-27-31(24)25)30-13-15-34-16-14-30/h1-12H,13-16H2,(H,32,33)
InChIKeyJZHHFCPZQQNOHQ-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.71
Rot. Bonds5

About 4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid

4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid (PubChem CID 154081968) has the molecular formula C26H21N5O3S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
PubChem CID154081968
Molecular FormulaC26H21N5O3S
Molecular Weight483.55 g/mol
Exact Mass483.14
IUPAC Name4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C=Cc3nc4ccccc4s3)nc3c(N4CCOCC4)ccnn23)cc1
InChIInChI=1S/C26H21N5O3S/c32-26(33)18-7-5-17(6-8-18)24-20(9-10-23-28-19-3-1-2-4-22(19)35-23)29-25-21(11-12-27-31(24)25)30-13-15-34-16-14-30/h1-12H,13-16H2,(H,32,33)
InChIKeyJZHHFCPZQQNOHQ-UHFFFAOYSA-N
XLogP4.71
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 91844700
methyl 4-[8-morpholin-4-yl-2-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 123515518
2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-1H-1,2,4-triazol-5-one
CID 154081978
4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine
CID 6184620
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110417
(E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 134049552
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
2-(2-piperidin-1-ylethenyl)-1,3-benzothiazole
CID 154110849
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide
CID 131938494
(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
CID 13082335
1-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]pyrrolidine-2-carboxylic acid
CID 20618441

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The IUPAC name of 4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid (CID 154081968) is 4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid is O=C(O)c1ccc(-c2c(C=Cc3nc4ccccc4s3)nc3c(N4CCOCC4)ccnn23)cc1.
What is the InChIKey of 4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The InChIKey is JZHHFCPZQQNOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S/c32-26(33)18-7-5-17(6-8-18)24-20(9-10-23-28-19-3-1-2-4-22(19)35-23)29-25-21(11-12-27-31(24)25)30-13-15-34-16-14-30/h1-12H,13-16H2,(H,32,33).
What are the key properties of 4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid?
4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid has a molecular weight of 483.55 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 154081968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).