2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole

C13H9BrINS — CID 144638037

IUPAC2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole
SMILESBrc1ccc2c(c1)C=C(c1nc(I)cs1)CC2
InChIInChI=1S/C13H9BrINS/c14-11-4-3-8-1-2-9(5-10(8)6-11)13-16-12(15)7-17-13/h3-7H,1-2H2
InChIKeyHHLOWGIMWPFABV-UHFFFAOYSA-N
MW418.10 g/mol
LogP5.00
Rot. Bonds1

About 2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole

2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole (PubChem CID 144638037) has the molecular formula C13H9BrINS and a molecular weight of 418.10 g/mol. Its IUPAC name is 2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole.

Molecular Properties

Compound Name2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole
PubChem CID144638037
Molecular FormulaC13H9BrINS
Molecular Weight418.10 g/mol
Exact Mass416.87
IUPAC Name2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole
SMILESBrc1ccc2c(c1)C=C(c1nc(I)cs1)CC2
InChIInChI=1S/C13H9BrINS/c14-11-4-3-8-1-2-9(5-10(8)6-11)13-16-12(15)7-17-13/h3-7H,1-2H2
InChIKeyHHLOWGIMWPFABV-UHFFFAOYSA-N
XLogP5.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.10
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole?
The IUPAC name of 2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole (CID 144638037) is 2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole.
What is the SMILES notation for 2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole?
The canonical SMILES for 2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole is Brc1ccc2c(c1)C=C(c1nc(I)cs1)CC2.
What is the InChIKey of 2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole?
The InChIKey is HHLOWGIMWPFABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrINS/c14-11-4-3-8-1-2-9(5-10(8)6-11)13-16-12(15)7-17-13/h3-7H,1-2H2.
What are the key properties of 2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole?
2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole has a molecular weight of 418.10 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3,4-dihydronaphthalen-2-yl)-4-iodo-1,3-thiazole is sourced from PubChem (CID 144638037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).