2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole

C16H12BrCl2NOS — CID 132593104

IUPAC2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole
SMILESClc1cccc(COc2c(Cl)cc(C3=NCCS3)cc2Br)c1
InChIInChI=1S/C16H12BrCl2NOS/c17-13-7-11(16-20-4-5-22-16)8-14(19)15(13)21-9-10-2-1-3-12(18)6-10/h1-3,6-8H,4-5,9H2
InChIKeyXGMQXTOBWJVKLX-UHFFFAOYSA-N
MW417.16 g/mol
LogP5.83
Rot. Bonds4

About 2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole

2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole (PubChem CID 132593104) has the molecular formula C16H12BrCl2NOS and a molecular weight of 417.16 g/mol. Its IUPAC name is 2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole
PubChem CID132593104
Molecular FormulaC16H12BrCl2NOS
Molecular Weight417.16 g/mol
Exact Mass414.92
IUPAC Name2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole
SMILESClc1cccc(COc2c(Cl)cc(C3=NCCS3)cc2Br)c1
InChIInChI=1S/C16H12BrCl2NOS/c17-13-7-11(16-20-4-5-22-16)8-14(19)15(13)21-9-10-2-1-3-12(18)6-10/h1-3,6-8H,4-5,9H2
InChIKeyXGMQXTOBWJVKLX-UHFFFAOYSA-N
XLogP5.83
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.16
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]-4,5-dihydro-1,3-thiazole
CID 132593114
2-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole
CID 132593001
3,5-dibromo-4-[(3-chlorophenyl)methoxy]benzaldehyde
CID 4770151
5-bromo-2-chloro-4-[(3-chlorophenyl)methoxy]pyrimidine
CID 79075950
5-[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]-2H-tetrazole
CID 132593120
5-[3-bromo-4-[(3-bromophenyl)methoxy]-5-chlorophenyl]-1,3,4-oxadiazol-2-amine
CID 91686192
4-chloro-N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126189717
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methanol
CID 91686030
2-[3-[(2-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole
CID 132593144
3-[(3-chlorophenyl)methoxy]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
CID 60572586
2-bromo-1-[(3-chlorophenyl)methoxy]-4-fluorobenzene
CID 28548362

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole (CID 132593104) is 2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole is Clc1cccc(COc2c(Cl)cc(C3=NCCS3)cc2Br)c1.
What is the InChIKey of 2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is XGMQXTOBWJVKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2NOS/c17-13-7-11(16-20-4-5-22-16)8-14(19)15(13)21-9-10-2-1-3-12(18)6-10/h1-3,6-8H,4-5,9H2.
What are the key properties of 2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole?
2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 417.16 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 132593104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).