4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole

C17H13BrN2S — CID 90804317

IUPAC4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole
SMILESCC1=CC=C(c2ccc(C3=CC=C(Br)C3)c3nsnc23)C1
InChIInChI=1S/C17H13BrN2S/c1-10-2-3-11(8-10)14-6-7-15(12-4-5-13(18)9-12)17-16(14)19-21-20-17/h2-7H,8-9H2,1H3
InChIKeyNYJFINFTTQIEOY-UHFFFAOYSA-N
MW357.28 g/mol
LogP5.49
Rot. Bonds2

About 4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole

4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole (PubChem CID 90804317) has the molecular formula C17H13BrN2S and a molecular weight of 357.28 g/mol. Its IUPAC name is 4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole
PubChem CID90804317
Molecular FormulaC17H13BrN2S
Molecular Weight357.28 g/mol
Exact Mass356.00
IUPAC Name4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole
SMILESCC1=CC=C(c2ccc(C3=CC=C(Br)C3)c3nsnc23)C1
InChIInChI=1S/C17H13BrN2S/c1-10-2-3-11(8-10)14-6-7-15(12-4-5-13(18)9-12)17-16(14)19-21-20-17/h2-7H,8-9H2,1H3
InChIKeyNYJFINFTTQIEOY-UHFFFAOYSA-N
XLogP5.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.28
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole (CID 90804317) is 4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole is CC1=CC=C(c2ccc(C3=CC=C(Br)C3)c3nsnc23)C1.
What is the InChIKey of 4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole?
The InChIKey is NYJFINFTTQIEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2S/c1-10-2-3-11(8-10)14-6-7-15(12-4-5-13(18)9-12)17-16(14)19-21-20-17/h2-7H,8-9H2,1H3.
What are the key properties of 4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole?
4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole has a molecular weight of 357.28 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromocyclopenta-1,3-dien-1-yl)-7-(4-methylcyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 90804317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).