4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole

C16H10BrCl2NS — CID 79831454

IUPAC4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
SMILESClc1ccc(Cc2nc(-c3cccc(Br)c3)cs2)cc1Cl
InChIInChI=1S/C16H10BrCl2NS/c17-12-3-1-2-11(8-12)15-9-21-16(20-15)7-10-4-5-13(18)14(19)6-10/h1-6,8-9H,7H2
InChIKeyKERZJIQGVDXGLN-UHFFFAOYSA-N
MW399.14 g/mol
LogP6.47
Rot. Bonds3

About 4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole

4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole (PubChem CID 79831454) has the molecular formula C16H10BrCl2NS and a molecular weight of 399.14 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
PubChem CID79831454
Molecular FormulaC16H10BrCl2NS
Molecular Weight399.14 g/mol
Exact Mass396.91
IUPAC Name4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
SMILESClc1ccc(Cc2nc(-c3cccc(Br)c3)cs2)cc1Cl
InChIInChI=1S/C16H10BrCl2NS/c17-12-3-1-2-11(8-12)15-9-21-16(20-15)7-10-4-5-13(18)14(19)6-10/h1-6,8-9H,7H2
InChIKeyKERZJIQGVDXGLN-UHFFFAOYSA-N
XLogP6.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.14
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole?
The IUPAC name of 4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole (CID 79831454) is 4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole is Clc1ccc(Cc2nc(-c3cccc(Br)c3)cs2)cc1Cl.
What is the InChIKey of 4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole?
The InChIKey is KERZJIQGVDXGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2NS/c17-12-3-1-2-11(8-12)15-9-21-16(20-15)7-10-4-5-13(18)14(19)6-10/h1-6,8-9H,7H2.
What are the key properties of 4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole?
4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole has a molecular weight of 399.14 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 79831454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).