4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole

C21H17ClN4S — CID 66749253

IUPAC4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole
SMILESC=CCn1ccnc1-c1sc(-c2ccncc2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN4S/c1-2-12-26-13-11-24-20(26)19-18(14-15-3-5-17(22)6-4-15)25-21(27-19)16-7-9-23-10-8-16/h2-11,13H,1,12,14H2
InChIKeyLENZFNUMNUHPPC-UHFFFAOYSA-N
MW392.92 g/mol
LogP5.50
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole

4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole (PubChem CID 66749253) has the molecular formula C21H17ClN4S and a molecular weight of 392.92 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole
PubChem CID66749253
Molecular FormulaC21H17ClN4S
Molecular Weight392.92 g/mol
Exact Mass392.09
IUPAC Name4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole
SMILESC=CCn1ccnc1-c1sc(-c2ccncc2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN4S/c1-2-12-26-13-11-24-20(26)19-18(14-15-3-5-17(22)6-4-15)25-21(27-19)16-7-9-23-10-8-16/h2-11,13H,1,12,14H2
InChIKeyLENZFNUMNUHPPC-UHFFFAOYSA-N
XLogP5.50
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.92
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole (CID 66749253) is 4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole is C=CCn1ccnc1-c1sc(-c2ccncc2)nc1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole?
The InChIKey is LENZFNUMNUHPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4S/c1-2-12-26-13-11-24-20(26)19-18(14-15-3-5-17(22)6-4-15)25-21(27-19)16-7-9-23-10-8-16/h2-11,13H,1,12,14H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole?
4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole has a molecular weight of 392.92 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-5-(1-prop-2-enylimidazol-2-yl)-2-pyridin-4-yl-1,3-thiazole is sourced from PubChem (CID 66749253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).