4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole

C15H11BrN4S2 — CID 86681171

IUPAC4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2c(Br)cc(Cn3cnc4cccnc43)cc2s1
InChIInChI=1S/C15H11BrN4S2/c1-21-15-19-13-10(16)5-9(6-12(13)22-15)7-20-8-18-11-3-2-4-17-14(11)20/h2-6,8H,7H2,1H3
InChIKeyJPDPZPBMHVQZCH-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.57
Rot. Bonds3

About 4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole

4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole (PubChem CID 86681171) has the molecular formula C15H11BrN4S2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole
PubChem CID86681171
Molecular FormulaC15H11BrN4S2
Molecular Weight391.32 g/mol
Exact Mass389.96
IUPAC Name4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2c(Br)cc(Cn3cnc4cccnc43)cc2s1
InChIInChI=1S/C15H11BrN4S2/c1-21-15-19-13-10(16)5-9(6-12(13)22-15)7-20-8-18-11-3-2-4-17-14(11)20/h2-6,8H,7H2,1H3
InChIKeyJPDPZPBMHVQZCH-UHFFFAOYSA-N
XLogP4.57
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of 4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole (CID 86681171) is 4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole is CSc1nc2c(Br)cc(Cn3cnc4cccnc43)cc2s1.
What is the InChIKey of 4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole?
The InChIKey is JPDPZPBMHVQZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4S2/c1-21-15-19-13-10(16)5-9(6-12(13)22-15)7-20-8-18-11-3-2-4-17-14(11)20/h2-6,8H,7H2,1H3.
What are the key properties of 4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole?
4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole has a molecular weight of 391.32 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(imidazo[4,5-b]pyridin-3-ylmethyl)-2-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 86681171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).