4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole

C21H14N2S — CID 148532013

IUPAC4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2c3ccccc3cc3ccccc23)c2nsnc12
InChIInChI=1S/C21H14N2S/c1-13-10-11-18(21-20(13)22-24-23-21)19-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19/h2-12H,1H3
InChIKeyMQLZOBMYGSENNO-UHFFFAOYSA-N
MW326.42 g/mol
LogP5.97
Rot. Bonds1

About 4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole

4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole (PubChem CID 148532013) has the molecular formula C21H14N2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole
PubChem CID148532013
Molecular FormulaC21H14N2S
Molecular Weight326.42 g/mol
Exact Mass326.09
IUPAC Name4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2c3ccccc3cc3ccccc23)c2nsnc12
InChIInChI=1S/C21H14N2S/c1-13-10-11-18(21-20(13)22-24-23-21)19-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19/h2-12H,1H3
InChIKeyMQLZOBMYGSENNO-UHFFFAOYSA-N
XLogP5.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,7-dimethyl-2,1,3-benzothiadiazole;ethane
CID 144533548
4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole
CID 157221883
4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 91614717
4-(4,5-dimethylthiophen-2-yl)-7-methyl-2,1,3-benzothiadiazole
CID 164763911
9-anthracen-9-ylanthracene;toluene
CID 86148014
7-methyl-4-(7-methyl-9H-carbazol-2-yl)-2,1,3-benzothiadiazole
CID 122519712
2-methyl-1-(3-methylnaphthalen-1-yl)naphthalene
CID 15148511
9-(7-anthracen-9-yl-2-tert-butyl-1-methyl-3H-inden-4-yl)anthracene
CID 87142043
3-(2,5-dimethylphenyl)-1-[3-(2,5-dimethylphenyl)-2-methylnaphthalen-1-yl]-2-methylnaphthalene
CID 140603460
15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
CID 140872789
7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 20593658
9-(4-anthracen-9-ylnaphthalen-1-yl)-10-bromoanthracene
CID 58321158

Frequently Asked Questions

What is the IUPAC name of 4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole (CID 148532013) is 4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole is Cc1ccc(-c2c3ccccc3cc3ccccc23)c2nsnc12.
What is the InChIKey of 4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is MQLZOBMYGSENNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2S/c1-13-10-11-18(21-20(13)22-24-23-21)19-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19/h2-12H,1H3.
What are the key properties of 4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole?
4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 326.42 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 148532013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).