4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C33H30F2N2S3 — CID 155032635

IUPAC4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESC=C/C=C(C(\F)=C/CCCCCC)/c1ccc(-c2ccc(-c3ccc(-c4ccc(C)cc4F)s3)c3nsnc23)s1
InChIInChI=1S/C33H30F2N2S3/c1-4-6-7-8-9-11-26(34)22(10-5-2)28-16-18-30(38-28)24-14-15-25(33-32(24)36-40-37-33)31-19-17-29(39-31)23-13-12-21(3)20-27(23)35/h5,10-20H,2,4,6-9H2,1,3H3/b22-10+,26-11+
InChIKeyZYPOVNDOVVIVAJ-SETCCFJLSA-N
MW588.81 g/mol
LogP11.66
Rot. Bonds11

About 4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 155032635) has the molecular formula C33H30F2N2S3 and a molecular weight of 588.81 g/mol. Its IUPAC name is 4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID155032635
Molecular FormulaC33H30F2N2S3
Molecular Weight588.81 g/mol
Exact Mass588.15
IUPAC Name4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESC=C/C=C(C(\F)=C/CCCCCC)/c1ccc(-c2ccc(-c3ccc(-c4ccc(C)cc4F)s3)c3nsnc23)s1
InChIInChI=1S/C33H30F2N2S3/c1-4-6-7-8-9-11-26(34)22(10-5-2)28-16-18-30(38-28)24-14-15-25(33-32(24)36-40-37-33)31-19-17-29(39-31)23-13-12-21(3)20-27(23)35/h5,10-20H,2,4,6-9H2,1,3H3/b22-10+,26-11+
InChIKeyZYPOVNDOVVIVAJ-SETCCFJLSA-N
XLogP11.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.81
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 130222216
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol
CID 177321104
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline
CID 134531216
4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155791377
5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 161266612
(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine
CID 157191931
2-fluoro-1-heptyl-4-methylbenzene
CID 58718848
7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole
CID 159033696
4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
CID 102360094
7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 155032635) is 4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is C=C/C=C(C(\F)=C/CCCCCC)/c1ccc(-c2ccc(-c3ccc(-c4ccc(C)cc4F)s3)c3nsnc23)s1.
What is the InChIKey of 4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is ZYPOVNDOVVIVAJ-SETCCFJLSA-N. The full InChI is InChI=1S/C33H30F2N2S3/c1-4-6-7-8-9-11-26(34)22(10-5-2)28-16-18-30(38-28)24-14-15-25(33-32(24)36-40-37-33)31-19-17-29(39-31)23-13-12-21(3)20-27(23)35/h5,10-20H,2,4,6-9H2,1,3H3/b22-10+,26-11+.
What are the key properties of 4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 588.81 g/mol, XLogP of 11.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 155032635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).