2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole

C30H41NS — CID 15332709

IUPAC2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
SMILESCCCCCCCCCc1ccc(-c2cnc(-c3ccc(CCCCCC)cc3)s2)cc1
InChIInChI=1S/C30H41NS/c1-3-5-7-9-10-11-13-15-25-16-20-27(21-17-25)29-24-31-30(32-29)28-22-18-26(19-23-28)14-12-8-6-4-2/h16-24H,3-15H2,1-2H3
InChIKeyOFXVRXCFEBCIRA-UHFFFAOYSA-N
MW447.73 g/mol
LogP9.89
Rot. Bonds15

About 2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole

2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole (PubChem CID 15332709) has the molecular formula C30H41NS and a molecular weight of 447.73 g/mol. Its IUPAC name is 2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
PubChem CID15332709
Molecular FormulaC30H41NS
Molecular Weight447.73 g/mol
Exact Mass447.30
IUPAC Name2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
SMILESCCCCCCCCCc1ccc(-c2cnc(-c3ccc(CCCCCC)cc3)s2)cc1
InChIInChI=1S/C30H41NS/c1-3-5-7-9-10-11-13-15-25-16-20-27(21-17-25)29-24-31-30(32-29)28-22-18-26(19-23-28)14-12-8-6-4-2/h16-24H,3-15H2,1-2H3
InChIKeyOFXVRXCFEBCIRA-UHFFFAOYSA-N
XLogP9.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.73
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenol
CID 23354762
3-[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenoxy]propyl-trimethylsilane
CID 19757573
[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate
CID 23354791
2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 59514665
[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate
CID 19757578
2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
CID 101033956
5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
CID 102412162
2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole
CID 54340876
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole?
The IUPAC name of 2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole (CID 15332709) is 2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole is CCCCCCCCCc1ccc(-c2cnc(-c3ccc(CCCCCC)cc3)s2)cc1.
What is the InChIKey of 2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole?
The InChIKey is OFXVRXCFEBCIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NS/c1-3-5-7-9-10-11-13-15-25-16-20-27(21-17-25)29-24-31-30(32-29)28-22-18-26(19-23-28)14-12-8-6-4-2/h16-24H,3-15H2,1-2H3.
What are the key properties of 2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole?
2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole has a molecular weight of 447.73 g/mol, XLogP of 9.89, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole is sourced from PubChem (CID 15332709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).