2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole

C33H31FN2OS — CID 143147297

IUPAC2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole
SMILESCCOc1ccc(CCCCc2nc(-c3ccc(F)nc3)c(-c3ccc(-c4ccccc4)cc3)s2)cc1C
InChIInChI=1S/C33H31FN2OS/c1-3-37-29-19-13-24(21-23(29)2)9-7-8-12-31-36-32(28-18-20-30(34)35-22-28)33(38-31)27-16-14-26(15-17-27)25-10-5-4-6-11-25/h4-6,10-11,13-22H,3,7-9,12H2,1-2H3
InChIKeyRYRBLSJOEUSXNQ-UHFFFAOYSA-N
MW522.69 g/mol
LogP8.95
Rot. Bonds10

About 2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole

2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole (PubChem CID 143147297) has the molecular formula C33H31FN2OS and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole
PubChem CID143147297
Molecular FormulaC33H31FN2OS
Molecular Weight522.69 g/mol
Exact Mass522.21
IUPAC Name2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole
SMILESCCOc1ccc(CCCCc2nc(-c3ccc(F)nc3)c(-c3ccc(-c4ccccc4)cc3)s2)cc1C
InChIInChI=1S/C33H31FN2OS/c1-3-37-29-19-13-24(21-23(29)2)9-7-8-12-31-36-32(28-18-20-30(34)35-22-28)33(38-31)27-16-14-26(15-17-27)25-10-5-4-6-11-25/h4-6,10-11,13-22H,3,7-9,12H2,1-2H3
InChIKeyRYRBLSJOEUSXNQ-UHFFFAOYSA-N
XLogP8.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 7680155
4-[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 8057056
3-(4-Methoxyphenyl)-5-[(2-methyl-4-thiazolyl)ethynyl]pyridine
CID 11673933
2-(2-Methoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine
CID 16662929
4-(4-Methoxy-3-methylphenyl)-2-pyridin-3-yl-1,3-thiazole
CID 885223
4-(6-Methoxynaphthalen-2-yl)-2-pyridin-3-yl-1,3-thiazole
CID 2347621
3-(4-(4-(2-(4-Phenylthiazol-2-yl)-4-(pyridin-2-yl)butyl)benzyloxy)phenyl)propanoic acid
CID 44572033
N-butyl-N-[3-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrate;hydrochloride
CID 49860354
4-[4-(Cyclopropylmethoxy)phenyl]-2-(2-propyl-4-pyridyl)thiazole
CID 118709519
4-[4-(2-Methoxyethoxy)phenyl]-2-(2-propyl-4-pyridyl)thiazole
CID 118709520
3-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]pyridine
CID 727309
4-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 8057213

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole (CID 143147297) is 2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole is CCOc1ccc(CCCCc2nc(-c3ccc(F)nc3)c(-c3ccc(-c4ccccc4)cc3)s2)cc1C.
What is the InChIKey of 2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole?
The InChIKey is RYRBLSJOEUSXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN2OS/c1-3-37-29-19-13-24(21-23(29)2)9-7-8-12-31-36-32(28-18-20-30(34)35-22-28)33(38-31)27-16-14-26(15-17-27)25-10-5-4-6-11-25/h4-6,10-11,13-22H,3,7-9,12H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole?
2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole has a molecular weight of 522.69 g/mol, XLogP of 8.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-3-methylphenyl)butyl]-4-(6-fluoro-3-pyridinyl)-5-(4-phenylphenyl)-1,3-thiazole is sourced from PubChem (CID 143147297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).