[2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium

C14H10IN4S2+ — CID 56602822

IUPAC[2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium
SMILESNc1ccn(-c2nc3ccc([I+]c4cccs4)cc3s2)n1
InChIInChI=1S/C14H10IN4S2/c16-13-5-6-19(18-13)14-17-10-4-3-9(8-11(10)21-14)15-12-2-1-7-20-12/h1-8H,(H2,16,18)/q+1
InChIKeyXAJSAKGKDVTYGV-UHFFFAOYSA-N
MW425.30 g/mol
LogP0.25
Rot. Bonds3

About [2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium

[2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium (PubChem CID 56602822) has the molecular formula C14H10IN4S2+ and a molecular weight of 425.30 g/mol. Its IUPAC name is [2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium.

Molecular Properties

Compound Name[2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium
PubChem CID56602822
Molecular FormulaC14H10IN4S2+
Molecular Weight425.30 g/mol
Exact Mass424.94
IUPAC Name[2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium
SMILESNc1ccn(-c2nc3ccc([I+]c4cccs4)cc3s2)n1
InChIInChI=1S/C14H10IN4S2/c16-13-5-6-19(18-13)14-17-10-4-3-9(8-11(10)21-14)15-12-2-1-7-20-12/h1-8H,(H2,16,18)/q+1
InChIKeyXAJSAKGKDVTYGV-UHFFFAOYSA-N
XLogP0.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazol-5-amine
CID 2311153
2-Pyrazolo[1,5-a]pyrimidin-3-yl-1,3-benzothiazole
CID 156010635
US8754233, (4-Benzothiazol-2-yl-1H-pyrazol-3-yl)-[2-(1H-imidazol-4-yl)-ethyl]-amine
CID 66768033
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-thienyl)-1H-pyrazol-5-amine
CID 1474408
2-(1,3-Benzothiazol-2-yl)-4-[(4-fluorophenyl)thio]-5-methyl-3-pyrazolamine
CID 2320295
US9862730, Example 4
CID 72203406
Benzothiazole, 2-(4-aminopyrazol-1-yl)-
CID 206702
2-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-7-phenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 660426
4-(1,3-benzothiazol-2-yl)-N-pyridin-4-yl-1,3-thiazol-2-amine
CID 44528476
5-[(1E)-2-(dimethylamino)-1-azavinyl]-1-benzothiazol-2-ylpyrazole-4-carbonitri le
CID 9554678
4-(1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazol-3-amine
CID 2807682
US8754233, 4-Benzothiazol-2-yl-N5-pyridin-3-ylmethyl-1H-pyrazole-3,5-diamine
CID 66768432

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium?
The IUPAC name of [2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium (CID 56602822) is [2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium.
What is the SMILES notation for [2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium?
The canonical SMILES for [2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium is Nc1ccn(-c2nc3ccc([I+]c4cccs4)cc3s2)n1.
What is the InChIKey of [2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium?
The InChIKey is XAJSAKGKDVTYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN4S2/c16-13-5-6-19(18-13)14-17-10-4-3-9(8-11(10)21-14)15-12-2-1-7-20-12/h1-8H,(H2,16,18)/q+1.
What are the key properties of [2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium?
[2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium has a molecular weight of 425.30 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopyrazol-1-yl)-1,3-benzothiazol-6-yl]-thiophen-2-yliodanium is sourced from PubChem (CID 56602822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).