1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one

C21H16Cl2N4OS — CID 58094887

IUPAC1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(-c2nc(-c3ccc(Cl)cc3Cl)c(-c3ncc(C)[nH]3)s2)ccn1
InChIInChI=1S/C21H16Cl2N4OS/c1-11-10-25-20(26-11)19-18(16-4-3-14(22)9-17(16)23)27-21(29-19)13-5-6-24-15(8-13)7-12(2)28/h3-6,8-10H,7H2,1-2H3,(H,25,26)
InChIKeyOTJWGGGYAYLIIA-UHFFFAOYSA-N
MW443.36 g/mol
LogP6.01
Rot. Bonds5

About 1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one

1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one (PubChem CID 58094887) has the molecular formula C21H16Cl2N4OS and a molecular weight of 443.36 g/mol. Its IUPAC name is 1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one
PubChem CID58094887
Molecular FormulaC21H16Cl2N4OS
Molecular Weight443.36 g/mol
Exact Mass442.04
IUPAC Name1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(-c2nc(-c3ccc(Cl)cc3Cl)c(-c3ncc(C)[nH]3)s2)ccn1
InChIInChI=1S/C21H16Cl2N4OS/c1-11-10-25-20(26-11)19-18(16-4-3-14(22)9-17(16)23)27-21(29-19)13-5-6-24-15(8-13)7-12(2)28/h3-6,8-10H,7H2,1-2H3,(H,25,26)
InChIKeyOTJWGGGYAYLIIA-UHFFFAOYSA-N
XLogP6.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one?
The IUPAC name of 1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one (CID 58094887) is 1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(-c2nc(-c3ccc(Cl)cc3Cl)c(-c3ncc(C)[nH]3)s2)ccn1.
What is the InChIKey of 1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one?
The InChIKey is OTJWGGGYAYLIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4OS/c1-11-10-25-20(26-11)19-18(16-4-3-14(22)9-17(16)23)27-21(29-19)13-5-6-24-15(8-13)7-12(2)28/h3-6,8-10H,7H2,1-2H3,(H,25,26).
What are the key properties of 1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one?
1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one has a molecular weight of 443.36 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 58094887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).