4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole

C13H10BrCl2NS2 — CID 3329140

IUPAC4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole
SMILESClC1(Cl)CC1CSc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C13H10BrCl2NS2/c14-10-3-1-8(2-4-10)11-7-19-12(17-11)18-6-9-5-13(9,15)16/h1-4,7,9H,5-6H2
InChIKeyJHCRULXEZNGAAV-UHFFFAOYSA-N
MW395.17 g/mol
LogP5.86
Rot. Bonds4

About 4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole

4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole (PubChem CID 3329140) has the molecular formula C13H10BrCl2NS2 and a molecular weight of 395.17 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole
PubChem CID3329140
Molecular FormulaC13H10BrCl2NS2
Molecular Weight395.17 g/mol
Exact Mass392.88
IUPAC Name4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole
SMILESClC1(Cl)CC1CSc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C13H10BrCl2NS2/c14-10-3-1-8(2-4-10)11-7-19-12(17-11)18-6-9-5-13(9,15)16/h1-4,7,9H,5-6H2
InChIKeyJHCRULXEZNGAAV-UHFFFAOYSA-N
XLogP5.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.17
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole?
The IUPAC name of 4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole (CID 3329140) is 4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole?
The canonical SMILES for 4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole is ClC1(Cl)CC1CSc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole?
The InChIKey is JHCRULXEZNGAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NS2/c14-10-3-1-8(2-4-10)11-7-19-12(17-11)18-6-9-5-13(9,15)16/h1-4,7,9H,5-6H2.
What are the key properties of 4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole?
4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole has a molecular weight of 395.17 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-1,3-thiazole is sourced from PubChem (CID 3329140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).