2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole

C13H13BrClNS — CID 167558473

IUPAC2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole
SMILESCc1cc(-c2nc(Br)sc2C(C)C)ccc1Cl
InChIInChI=1S/C13H13BrClNS/c1-7(2)12-11(16-13(14)17-12)9-4-5-10(15)8(3)6-9/h4-7H,1-3H3
InChIKeyZLYOIPDPVVXMFL-UHFFFAOYSA-N
MW330.68 g/mol
LogP5.66
Rot. Bonds2

About 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole

2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole (PubChem CID 167558473) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole
PubChem CID167558473
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC Name2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole
SMILESCc1cc(-c2nc(Br)sc2C(C)C)ccc1Cl
InChIInChI=1S/C13H13BrClNS/c1-7(2)12-11(16-13(14)17-12)9-4-5-10(15)8(3)6-9/h4-7H,1-3H3
InChIKeyZLYOIPDPVVXMFL-UHFFFAOYSA-N
XLogP5.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.68
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole?
The IUPAC name of 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole (CID 167558473) is 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole?
The canonical SMILES for 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole is Cc1cc(-c2nc(Br)sc2C(C)C)ccc1Cl.
What is the InChIKey of 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole?
The InChIKey is ZLYOIPDPVVXMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNS/c1-7(2)12-11(16-13(14)17-12)9-4-5-10(15)8(3)6-9/h4-7H,1-3H3.
What are the key properties of 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole?
2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole has a molecular weight of 330.68 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 167558473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).