7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C27H14F4N2S3 — CID 130222216

IUPAC7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C27H14F4N2S3/c1-13-2-3-15(18(28)10-13)22-8-9-24(35-22)17-5-4-16(26-27(17)33-36-32-26)23-7-6-21(34-23)14-11-19(29)25(31)20(30)12-14/h2-12H,1H3
InChIKeyAYLCNVCIHGYJAW-UHFFFAOYSA-N
MW538.62 g/mol
LogP9.35
Rot. Bonds4

About 7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 130222216) has the molecular formula C27H14F4N2S3 and a molecular weight of 538.62 g/mol. Its IUPAC name is 7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID130222216
Molecular FormulaC27H14F4N2S3
Molecular Weight538.62 g/mol
Exact Mass538.03
IUPAC Name7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C27H14F4N2S3/c1-13-2-3-15(18(28)10-13)22-8-9-24(35-22)17-5-4-16(26-27(17)33-36-32-26)23-7-6-21(34-23)14-11-19(29)25(31)20(30)12-14/h2-12H,1H3
InChIKeyAYLCNVCIHGYJAW-UHFFFAOYSA-N
XLogP9.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 130222216) is 7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)s4)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is AYLCNVCIHGYJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F4N2S3/c1-13-2-3-15(18(28)10-13)22-8-9-24(35-22)17-5-4-16(26-27(17)33-36-32-26)23-7-6-21(34-23)14-11-19(29)25(31)20(30)12-14/h2-12H,1H3.
What are the key properties of 7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 538.62 g/mol, XLogP of 9.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 130222216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).