2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole

C11H6IN3S2 — CID 115620498

IUPAC2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole
SMILESIc1cnc(Sc2nc3ccccc3s2)nc1
InChIInChI=1S/C11H6IN3S2/c12-7-5-13-10(14-6-7)17-11-15-8-3-1-2-4-9(8)16-11/h1-6H
InChIKeyVUHLYQRUEXGMAK-UHFFFAOYSA-N
MW371.23 g/mol
LogP3.84
Rot. Bonds2

About 2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole

2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole (PubChem CID 115620498) has the molecular formula C11H6IN3S2 and a molecular weight of 371.23 g/mol. Its IUPAC name is 2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole
PubChem CID115620498
Molecular FormulaC11H6IN3S2
Molecular Weight371.23 g/mol
Exact Mass370.90
IUPAC Name2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole
SMILESIc1cnc(Sc2nc3ccccc3s2)nc1
InChIInChI=1S/C11H6IN3S2/c12-7-5-13-10(14-6-7)17-11-15-8-3-1-2-4-9(8)16-11/h1-6H
InChIKeyVUHLYQRUEXGMAK-UHFFFAOYSA-N
XLogP3.84
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.84
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

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
CID 1484909
2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 78843311
2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 60726972
[6-(1,3-benzothiazol-2-ylsulfanyl)-3-pyridinyl]methanol
CID 80651110
2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 11837199
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
4-(1,3-benzothiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886924
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
CID 106891279
2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
CID 83156623
2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114870822
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole (CID 115620498) is 2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole is Ic1cnc(Sc2nc3ccccc3s2)nc1.
What is the InChIKey of 2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole?
The InChIKey is VUHLYQRUEXGMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6IN3S2/c12-7-5-13-10(14-6-7)17-11-15-8-3-1-2-4-9(8)16-11/h1-6H.
What are the key properties of 2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole?
2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole has a molecular weight of 371.23 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 115620498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).