2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole

C11H8IN3S — CID 112692363

IUPAC2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole
SMILESIc1cnn(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C11H8IN3S/c12-8-5-13-15(6-8)7-11-14-9-3-1-2-4-10(9)16-11/h1-6H,7H2
InChIKeyKKBPTVMRDGCWJE-UHFFFAOYSA-N
MW341.18 g/mol
LogP3.15
Rot. Bonds2

About 2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole

2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole (PubChem CID 112692363) has the molecular formula C11H8IN3S and a molecular weight of 341.18 g/mol. Its IUPAC name is 2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole
PubChem CID112692363
Molecular FormulaC11H8IN3S
Molecular Weight341.18 g/mol
Exact Mass340.95
IUPAC Name2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole
SMILESIc1cnn(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C11H8IN3S/c12-8-5-13-15(6-8)7-11-14-9-3-1-2-4-10(9)16-11/h1-6H,7H2
InChIKeyKKBPTVMRDGCWJE-UHFFFAOYSA-N
XLogP3.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzothiazol-2-ylmethyl)indazol-5-yl]methanol
CID 51352254
2-ethyl-1,3-benzothiazole
CID 123878265
1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine
CID 79142451
3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-[1-(1,3-benzothiazol-2-ylmethyl)pyrazol-4-yl]propan-1-one
CID 58081348
1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde
CID 104631548
methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate
CID 103107574
N-[[1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrazol-4-yl]methyl]ethanamine
CID 104632133
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66193350
2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
CID 47060976

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole (CID 112692363) is 2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole is Ic1cnn(Cc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole?
The InChIKey is KKBPTVMRDGCWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8IN3S/c12-8-5-13-15(6-8)7-11-14-9-3-1-2-4-10(9)16-11/h1-6H,7H2.
What are the key properties of 2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole?
2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole has a molecular weight of 341.18 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 112692363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).