4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole

C22H35Br2NSSe — CID 142739376

IUPAC4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole
SMILESCCCCCCCCCCCCCCCCCc1nc2c(Br)[se]c(Br)c2s1
InChIInChI=1S/C22H35Br2NSSe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-20(26-18)22(24)27-21(19)23/h2-17H2,1H3
InChIKeyHMAFRLNDODLXRU-UHFFFAOYSA-N
MW584.36 g/mol
LogP9.29
Rot. Bonds16

About 4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole

4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole (PubChem CID 142739376) has the molecular formula C22H35Br2NSSe and a molecular weight of 584.36 g/mol. Its IUPAC name is 4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole.

Molecular Properties

Compound Name4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole
PubChem CID142739376
Molecular FormulaC22H35Br2NSSe
Molecular Weight584.36 g/mol
Exact Mass583.00
IUPAC Name4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole
SMILESCCCCCCCCCCCCCCCCCc1nc2c(Br)[se]c(Br)c2s1
InChIInChI=1S/C22H35Br2NSSe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-20(26-18)22(24)27-21(19)23/h2-17H2,1H3
InChIKeyHMAFRLNDODLXRU-UHFFFAOYSA-N
XLogP9.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.36
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-nonyl-1,3,4-thiadiazole
CID 65426621
5,7-dibromo-2,3-didecylthieno[3,4-b]pyrazine
CID 21199980
2,4-didecyl-1,3-benzothiazole;thiohydroxylamine
CID 175215426
2-pentyl-1,3-benzothiazol-4-amine
CID 69228766
5-bromo-2-undecyl-1,3-thiazole
CID 147585581
5-nonyl-1,3,4-thiadiazol-2-amine
CID 3866264
5-hexyl-1,2,4-thiadiazol-3-amine
CID 114754147
2,5-dibromo-3,4-didecylthiophene
CID 59856343
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645
2-heptyl-5-methyl-1,3,4-thiadiazole
CID 139417384
2-hexyl-4-[2-hexyl-4-[2-hexyl-4-[2-hexyl-4-(1,10-phenanthrolin-5-yl)thieno[3,4-d][1,3]thiazol-6-yl]thieno[3,4-d][1,3]thiazol-6-yl]thieno[3,4-d][1,3]thiazol-6-yl]-6-[2-hexyl-6-[2-hexyl-6-(1,10-phenanthrolin-5-yl)thieno[3,4-d][1,3]thiazol-4-yl]thieno[3,4-d][1,3]thiazol-4-yl]thieno[3,4-d][1,3]thiazole
CID 163489661
2,4-dihexyl-1,3-thiazole-5-carboxylic acid
CID 19885477

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole?
The IUPAC name of 4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole (CID 142739376) is 4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole.
What is the SMILES notation for 4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole?
The canonical SMILES for 4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole is CCCCCCCCCCCCCCCCCc1nc2c(Br)[se]c(Br)c2s1.
What is the InChIKey of 4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole?
The InChIKey is HMAFRLNDODLXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35Br2NSSe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-20(26-18)22(24)27-21(19)23/h2-17H2,1H3.
What are the key properties of 4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole?
4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole has a molecular weight of 584.36 g/mol, XLogP of 9.29, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-2-heptadecylselenopheno[3,4-d][1,3]thiazole is sourced from PubChem (CID 142739376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).