4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole

C27H21N3S2 — CID 123717500

IUPAC4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole
SMILESc1ccc(-c2sc(-c3csc(-c4ccncc4)n3)nc2-c2ccc(C3CCC3)cc2)cc1
InChIInChI=1S/C27H21N3S2/c1-2-5-21(6-3-1)25-24(20-11-9-19(10-12-20)18-7-4-8-18)30-27(32-25)23-17-31-26(29-23)22-13-15-28-16-14-22/h1-3,5-6,9-18H,4,7-8H2
InChIKeyYFYLIEDEWPKXTR-UHFFFAOYSA-N
MW451.62 g/mol
LogP7.93
Rot. Bonds5

About 4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole

4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole (PubChem CID 123717500) has the molecular formula C27H21N3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole
PubChem CID123717500
Molecular FormulaC27H21N3S2
Molecular Weight451.62 g/mol
Exact Mass451.12
IUPAC Name4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole
SMILESc1ccc(-c2sc(-c3csc(-c4ccncc4)n3)nc2-c2ccc(C3CCC3)cc2)cc1
InChIInChI=1S/C27H21N3S2/c1-2-5-21(6-3-1)25-24(20-11-9-19(10-12-20)18-7-4-8-18)30-27(32-25)23-17-31-26(29-23)22-13-15-28-16-14-22/h1-3,5-6,9-18H,4,7-8H2
InChIKeyYFYLIEDEWPKXTR-UHFFFAOYSA-N
XLogP7.93
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole?
The IUPAC name of 4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole (CID 123717500) is 4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole?
The canonical SMILES for 4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole is c1ccc(-c2sc(-c3csc(-c4ccncc4)n3)nc2-c2ccc(C3CCC3)cc2)cc1.
What is the InChIKey of 4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole?
The InChIKey is YFYLIEDEWPKXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3S2/c1-2-5-21(6-3-1)25-24(20-11-9-19(10-12-20)18-7-4-8-18)30-27(32-25)23-17-31-26(29-23)22-13-15-28-16-14-22/h1-3,5-6,9-18H,4,7-8H2.
What are the key properties of 4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole?
4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole has a molecular weight of 451.62 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclobutylphenyl)-5-phenyl-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3-thiazole is sourced from PubChem (CID 123717500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).