1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one

C19H24BrN3OS — CID 174653464

IUPAC1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CSC(C)(C)C1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C19H24BrN3OS/c1-12(2)9-16(24)23-11-25-19(3,4)17(23)18-21-10-15(22-18)13-5-7-14(20)8-6-13/h5-8,10,12,17H,9,11H2,1-4H3,(H,21,22)
InChIKeyCRPOLSREKFOMAT-UHFFFAOYSA-N
MW422.39 g/mol
LogP5.24
Rot. Bonds4

About 1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one

1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one (PubChem CID 174653464) has the molecular formula C19H24BrN3OS and a molecular weight of 422.39 g/mol. Its IUPAC name is 1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one
PubChem CID174653464
Molecular FormulaC19H24BrN3OS
Molecular Weight422.39 g/mol
Exact Mass421.08
IUPAC Name1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CSC(C)(C)C1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C19H24BrN3OS/c1-12(2)9-16(24)23-11-25-19(3,4)17(23)18-21-10-15(22-18)13-5-7-14(20)8-6-13/h5-8,10,12,17H,9,11H2,1-4H3,(H,21,22)
InChIKeyCRPOLSREKFOMAT-UHFFFAOYSA-N
XLogP5.24
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one (CID 174653464) is 1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CSC(C)(C)C1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one?
The InChIKey is CRPOLSREKFOMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3OS/c1-12(2)9-16(24)23-11-25-19(3,4)17(23)18-21-10-15(22-18)13-5-7-14(20)8-6-13/h5-8,10,12,17H,9,11H2,1-4H3,(H,21,22).
What are the key properties of 1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one?
1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one has a molecular weight of 422.39 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 174653464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).