5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole

C26H32N2S4 — CID 102412162

IUPAC5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
SMILESCCCCCCc1csc(-c2cnc(-c3ncc(-c4cc(CCCCCC)cs4)s3)s2)c1
InChIInChI=1S/C26H32N2S4/c1-3-5-7-9-11-19-13-21(29-17-19)23-15-27-25(31-23)26-28-16-24(32-26)22-14-20(18-30-22)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyVVLGHEOGHKROOC-UHFFFAOYSA-N
MW500.82 g/mol
LogP9.97
Rot. Bonds13

About 5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole

5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole (PubChem CID 102412162) has the molecular formula C26H32N2S4 and a molecular weight of 500.82 g/mol. Its IUPAC name is 5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
PubChem CID102412162
Molecular FormulaC26H32N2S4
Molecular Weight500.82 g/mol
Exact Mass500.14
IUPAC Name5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
SMILESCCCCCCc1csc(-c2cnc(-c3ncc(-c4cc(CCCCCC)cs4)s3)s2)c1
InChIInChI=1S/C26H32N2S4/c1-3-5-7-9-11-19-13-21(29-17-19)23-15-27-25(31-23)26-28-16-24(32-26)22-14-20(18-30-22)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyVVLGHEOGHKROOC-UHFFFAOYSA-N
XLogP9.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.82
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
CID 15332709
4-(4-hexylthiophen-2-yl)-N-[4-[5-[4-[4-(4-hexylthiophen-2-yl)-N-[4-(4-hexylthiophen-2-yl)phenyl]anilino]phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-N-[4-(4-hexylthiophen-2-yl)phenyl]aniline
CID 122391801
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762
4-(4-butylthiophen-2-yl)-11-(4-octylthiophen-2-yl)-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351900
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenol
CID 23354762
4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
CID 89485428
1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102173902
5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline
CID 102190158
disodium;(4-octylthiophen-2-yl)-dioxidoborane
CID 177471091
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482

Frequently Asked Questions

What is the IUPAC name of 5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole?
The IUPAC name of 5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole (CID 102412162) is 5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole?
The canonical SMILES for 5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole is CCCCCCc1csc(-c2cnc(-c3ncc(-c4cc(CCCCCC)cs4)s3)s2)c1.
What is the InChIKey of 5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole?
The InChIKey is VVLGHEOGHKROOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2S4/c1-3-5-7-9-11-19-13-21(29-17-19)23-15-27-25(31-23)26-28-16-24(32-26)22-14-20(18-30-22)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3.
What are the key properties of 5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole?
5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole has a molecular weight of 500.82 g/mol, XLogP of 9.97, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 102412162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).