6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole

C13H12IN3S2 — CID 131743130

IUPAC6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2ccc(CN3C=CN=C(I)C3)cc2s1
InChIInChI=1S/C13H12IN3S2/c1-18-13-16-10-3-2-9(6-11(10)19-13)7-17-5-4-15-12(14)8-17/h2-6H,7-8H2,1H3
InChIKeyNYDZANOLIFUWQP-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.14
Rot. Bonds3

About 6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole

6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole (PubChem CID 131743130) has the molecular formula C13H12IN3S2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
PubChem CID131743130
Molecular FormulaC13H12IN3S2
Molecular Weight401.30 g/mol
Exact Mass400.95
IUPAC Name6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2ccc(CN3C=CN=C(I)C3)cc2s1
InChIInChI=1S/C13H12IN3S2/c1-18-13-16-10-3-2-9(6-11(10)19-13)7-17-5-4-15-12(14)8-17/h2-6H,7-8H2,1H3
InChIKeyNYDZANOLIFUWQP-UHFFFAOYSA-N
XLogP4.14
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole
CID 89498606
2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole
CID 89498289
6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 18330964
trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 141368131
N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43230170
2-methylsulfanyl-6-[[5-(tetrazol-2-yl)benzimidazol-1-yl]methyl]-1,3-benzothiazole
CID 172821757
6-(imidazo[1,2-b]pyridazin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole
CID 86681119
4-bromo-2-N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]benzene-1,2-diamine
CID 86681073
2-fluoro-4-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 107685421
N-(3-methylbutan-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682794
5-methyl-2-methylsulfanyl-1,3-benzothiazole
CID 10655478
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766

Frequently Asked Questions

What is the IUPAC name of 6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of 6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole (CID 131743130) is 6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole is CSc1nc2ccc(CN3C=CN=C(I)C3)cc2s1.
What is the InChIKey of 6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole?
The InChIKey is NYDZANOLIFUWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3S2/c1-18-13-16-10-3-2-9(6-11(10)19-13)7-17-5-4-15-12(14)8-17/h2-6H,7-8H2,1H3.
What are the key properties of 6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole?
6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole has a molecular weight of 401.30 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-iodo-2H-pyrazin-1-yl)methyl]-2-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 131743130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).