4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole

C18H25Br2FN2OS — CID 90241838

IUPAC4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCOc1c(F)c(Br)c2nsnc2c1Br
InChIInChI=1S/C18H25Br2FN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-24-18-14(20)17-16(22-25-23-17)13(19)15(18)21/h2-12H2,1H3
InChIKeyGOMTZJZMQHFHJK-UHFFFAOYSA-N
MW496.28 g/mol
LogP7.66
Rot. Bonds12

About 4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole

4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole (PubChem CID 90241838) has the molecular formula C18H25Br2FN2OS and a molecular weight of 496.28 g/mol. Its IUPAC name is 4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole
PubChem CID90241838
Molecular FormulaC18H25Br2FN2OS
Molecular Weight496.28 g/mol
Exact Mass494.00
IUPAC Name4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCOc1c(F)c(Br)c2nsnc2c1Br
InChIInChI=1S/C18H25Br2FN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-24-18-14(20)17-16(22-25-23-17)13(19)15(18)21/h2-12H2,1H3
InChIKeyGOMTZJZMQHFHJK-UHFFFAOYSA-N
XLogP7.66
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.28
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
CID 122604720
4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole
CID 123143923
4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole
CID 102475929
4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline
CID 102490561
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733
4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
CID 102585362
4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole
CID 164890442
1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene
CID 102045487
5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
CID 102306399
2-(3-dodecoxy-4-fluoro-5-methylthiophen-2-yl)-4-fluoro-3,5-dimethylthiophene
CID 58434911

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole (CID 90241838) is 4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole is CCCCCCCCCCCCOc1c(F)c(Br)c2nsnc2c1Br.
What is the InChIKey of 4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole?
The InChIKey is GOMTZJZMQHFHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Br2FN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-24-18-14(20)17-16(22-25-23-17)13(19)15(18)21/h2-12H2,1H3.
What are the key properties of 4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole?
4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole has a molecular weight of 496.28 g/mol, XLogP of 7.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 90241838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).