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

C21H17ClN4OS — CID 58094843

IUPAC1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(-c2nc(-c3ccccc3Cl)c(-c3ncc[nH]3)s2)c(C)cn1
InChIInChI=1S/C21H17ClN4OS/c1-12-11-25-14(9-13(2)27)10-16(12)21-26-18(15-5-3-4-6-17(15)22)19(28-21)20-23-7-8-24-20/h3-8,10-11H,9H2,1-2H3,(H,23,24)
InChIKeyDWDOPTZFYDSRLF-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.36
Rot. Bonds5

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

1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one (PubChem CID 58094843) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one
PubChem CID58094843
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(-c2nc(-c3ccccc3Cl)c(-c3ncc[nH]3)s2)c(C)cn1
InChIInChI=1S/C21H17ClN4OS/c1-12-11-25-14(9-13(2)27)10-16(12)21-26-18(15-5-3-4-6-17(15)22)19(28-21)20-23-7-8-24-20/h3-8,10-11H,9H2,1-2H3,(H,23,24)
InChIKeyDWDOPTZFYDSRLF-UHFFFAOYSA-N
XLogP5.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.36
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-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one?
The IUPAC name of 1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one (CID 58094843) is 1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(-c2nc(-c3ccccc3Cl)c(-c3ncc[nH]3)s2)c(C)cn1.
What is the InChIKey of 1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one?
The InChIKey is DWDOPTZFYDSRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-12-11-25-14(9-13(2)27)10-16(12)21-26-18(15-5-3-4-6-17(15)22)19(28-21)20-23-7-8-24-20/h3-8,10-11H,9H2,1-2H3,(H,23,24).
What are the key properties of 1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one?
1-[4-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one has a molecular weight of 408.91 g/mol, XLogP of 5.36, 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-chlorophenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one is sourced from PubChem (CID 58094843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).