2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine

C17H16N7S+ — CID 143662502

IUPAC2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine
SMILES[H]/N=C(/Cc1ccc2ncsc2c1)[n+]1nc(-c2cnn(C)c2)ccc1N
InChIInChI=1S/C17H15N7S/c1-23-9-12(8-21-23)13-4-5-16(18)24(22-13)17(19)7-11-2-3-14-15(6-11)25-10-20-14/h2-6,8-10,18-19H,7H2,1H3/p+1/b19-17-
InChIKeyRJQGCWIBDQSDPP-ZPHPHTNESA-O
MW350.43 g/mol
LogP2.03
Rot. Bonds3

About 2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine

2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine (PubChem CID 143662502) has the molecular formula C17H16N7S+ and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine
PubChem CID143662502
Molecular FormulaC17H16N7S+
Molecular Weight350.43 g/mol
Exact Mass350.12
IUPAC Name2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine
SMILES[H]/N=C(/Cc1ccc2ncsc2c1)[n+]1nc(-c2cnn(C)c2)ccc1N
InChIInChI=1S/C17H15N7S/c1-23-9-12(8-21-23)13-4-5-16(18)24(22-13)17(19)7-11-2-3-14-15(6-11)25-10-20-14/h2-6,8-10,18-19H,7H2,1H3/p+1/b19-17-
InChIKeyRJQGCWIBDQSDPP-ZPHPHTNESA-O
XLogP2.03
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-2-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]pyridazin-2-ium-3-amine
CID 143662517
1-(1,3-benzothiazol-6-yl)-2-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]ethanone
CID 160631590
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol
CID 171089461
1-(1,3-benzothiazol-5-yl)-2-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]ethanone
CID 160883292
N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 56744170
[3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate
CID 143663006
2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone
CID 171089514
2-amino-5-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]thiophene-3-carboxamide
CID 59525995
1,1-dimethyl-3-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
CID 122274541
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 127035516
N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088976
5-(1,3-benzothiazol-6-ylmethyl)-1,3-thiazol-2-amine
CID 107800290

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine?
The IUPAC name of 2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine (CID 143662502) is 2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine?
The canonical SMILES for 2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine is [H]/N=C(/Cc1ccc2ncsc2c1)[n+]1nc(-c2cnn(C)c2)ccc1N.
What is the InChIKey of 2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine?
The InChIKey is RJQGCWIBDQSDPP-ZPHPHTNESA-O. The full InChI is InChI=1S/C17H15N7S/c1-23-9-12(8-21-23)13-4-5-16(18)24(22-13)17(19)7-11-2-3-14-15(6-11)25-10-20-14/h2-6,8-10,18-19H,7H2,1H3/p+1/b19-17-.
What are the key properties of 2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine?
2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine has a molecular weight of 350.43 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-6-yl)ethanimidoyl]-6-(1-methylpyrazol-4-yl)pyridazin-2-ium-3-amine is sourced from PubChem (CID 143662502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).