4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole

C22H32N2S2 — CID 67513422

IUPAC4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole
SMILESCCCCCCCc1c(CCCCCCC)c2ncsc2c2scnc12
InChIInChI=1S/C22H32N2S2/c1-3-5-7-9-11-13-17-18(14-12-10-8-6-4-2)20-22(26-16-24-20)21-19(17)23-15-25-21/h15-16H,3-14H2,1-2H3
InChIKeyQSZSQPJDPBZCDA-UHFFFAOYSA-N
MW388.65 g/mol
LogP7.93
Rot. Bonds12

About 4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole

4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole (PubChem CID 67513422) has the molecular formula C22H32N2S2 and a molecular weight of 388.65 g/mol. Its IUPAC name is 4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole.

Molecular Properties

Compound Name4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole
PubChem CID67513422
Molecular FormulaC22H32N2S2
Molecular Weight388.65 g/mol
Exact Mass388.20
IUPAC Name4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole
SMILESCCCCCCCc1c(CCCCCCC)c2ncsc2c2scnc12
InChIInChI=1S/C22H32N2S2/c1-3-5-7-9-11-13-17-18(14-12-10-8-6-4-2)20-22(26-16-24-20)21-19(17)23-15-25-21/h15-16H,3-14H2,1-2H3
InChIKeyQSZSQPJDPBZCDA-UHFFFAOYSA-N
XLogP7.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.65
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

14,15-dihexadecyl-5,8-dithia-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),3,7(11),9,13,15-heptaene
CID 70798145
6-hexyl-4,7-dimethyl-1,3-benzothiazole
CID 91133932
5-methyl-4-octyl-1,3-thiazole
CID 166842414
4,5,6-trioctylpyrimidine
CID 91147699
4,5,6-tri(nonadecyl)pyrimidine
CID 91803097
1-(4-methyl-1,3-thiazol-5-yl)nonan-1-ol
CID 105085734
8-[(E)-2-(4-hexylphenyl)ethenyl]-4-[[8-[(E)-2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]sulfanyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 59156087
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645
4,5-dihexyl-3,6-dimethylpyridazine
CID 58250570
2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene
CID 175202039
4-heptyl-1,3-thiazole;octane
CID 91422595
N-methyl-1-(4-methyl-1,3-thiazol-5-yl)undecan-1-amine
CID 105138249

Frequently Asked Questions

What is the IUPAC name of 4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole?
The IUPAC name of 4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole (CID 67513422) is 4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole.
What is the SMILES notation for 4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole?
The canonical SMILES for 4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole is CCCCCCCc1c(CCCCCCC)c2ncsc2c2scnc12.
What is the InChIKey of 4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole?
The InChIKey is QSZSQPJDPBZCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2S2/c1-3-5-7-9-11-13-17-18(14-12-10-8-6-4-2)20-22(26-16-24-20)21-19(17)23-15-25-21/h15-16H,3-14H2,1-2H3.
What are the key properties of 4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole?
4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole has a molecular weight of 388.65 g/mol, XLogP of 7.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole is sourced from PubChem (CID 67513422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).