2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole

C24H22N4S2 — CID 58037386

IUPAC2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
SMILESCCCc1nnc(-c2ccc3cc4ccc(-c5nnc(CCC)s5)cc4cc3c2)s1
InChIInChI=1S/C24H22N4S2/c1-3-5-21-25-27-23(29-21)17-9-7-15-11-16-8-10-18(13-20(16)14-19(15)12-17)24-28-26-22(30-24)6-4-2/h7-14H,3-6H2,1-2H3
InChIKeyYMJYLFNGRGAJGL-UHFFFAOYSA-N
MW430.60 g/mol
LogP6.93
Rot. Bonds6

About 2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole

2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole (PubChem CID 58037386) has the molecular formula C24H22N4S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
PubChem CID58037386
Molecular FormulaC24H22N4S2
Molecular Weight430.60 g/mol
Exact Mass430.13
IUPAC Name2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
SMILESCCCc1nnc(-c2ccc3cc4ccc(-c5nnc(CCC)s5)cc4cc3c2)s1
InChIInChI=1S/C24H22N4S2/c1-3-5-21-25-27-23(29-21)17-9-7-15-11-16-8-10-18(13-20(16)14-19(15)12-17)24-28-26-22(30-24)6-4-2/h7-14H,3-6H2,1-2H3
InChIKeyYMJYLFNGRGAJGL-UHFFFAOYSA-N
XLogP6.93
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole (CID 58037386) is 2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole is CCCc1nnc(-c2ccc3cc4ccc(-c5nnc(CCC)s5)cc4cc3c2)s1.
What is the InChIKey of 2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole?
The InChIKey is YMJYLFNGRGAJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4S2/c1-3-5-21-25-27-23(29-21)17-9-7-15-11-16-8-10-18(13-20(16)14-19(15)12-17)24-28-26-22(30-24)6-4-2/h7-14H,3-6H2,1-2H3.
What are the key properties of 2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole?
2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole has a molecular weight of 430.60 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 58037386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).