4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole

C30H23N3S — CID 130310499

IUPAC4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2ccc(/C=C/c3c(-c4ccccc4)c(C)c4ccccn34)c3nsnc23)cc1
InChIInChI=1S/C30H23N3S/c1-20-11-13-22(14-12-20)25-17-15-24(29-30(25)32-34-31-29)16-18-27-28(23-8-4-3-5-9-23)21(2)26-10-6-7-19-33(26)27/h3-19H,1-2H3/b18-16+
InChIKeySBLOJGYTEKLYQZ-FBMGVBCBSA-N
MW457.60 g/mol
LogP8.07
Rot. Bonds4

About 4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole

4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole (PubChem CID 130310499) has the molecular formula C30H23N3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole
PubChem CID130310499
Molecular FormulaC30H23N3S
Molecular Weight457.60 g/mol
Exact Mass457.16
IUPAC Name4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2ccc(/C=C/c3c(-c4ccccc4)c(C)c4ccccn34)c3nsnc23)cc1
InChIInChI=1S/C30H23N3S/c1-20-11-13-22(14-12-20)25-17-15-24(29-30(25)32-34-31-29)16-18-27-28(23-8-4-3-5-9-23)21(2)26-10-6-7-19-33(26)27/h3-19H,1-2H3/b18-16+
InChIKeySBLOJGYTEKLYQZ-FBMGVBCBSA-N
XLogP8.07
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
1,3-dimethyl-2-phenylindolizine
CID 165358792
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole
CID 58610764
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
1-methyl-3-[(3E)-3-(1-methyl-2-phenylindolizin-4-ium-3-ylidene)prop-1-enyl]-2-phenylindolizine
CID 58695576
2-tert-butyl-3-[(E)-2-(2-tert-butyl-1-methylindolizin-3-yl)ethenyl]-1-methylindolizine
CID 102517095
4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole
CID 177392867
4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole
CID 142391258
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
2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 89388657
5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
CID 166512382

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole (CID 130310499) is 4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole is Cc1ccc(-c2ccc(/C=C/c3c(-c4ccccc4)c(C)c4ccccn34)c3nsnc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole?
The InChIKey is SBLOJGYTEKLYQZ-FBMGVBCBSA-N. The full InChI is InChI=1S/C30H23N3S/c1-20-11-13-22(14-12-20)25-17-15-24(29-30(25)32-34-31-29)16-18-27-28(23-8-4-3-5-9-23)21(2)26-10-6-7-19-33(26)27/h3-19H,1-2H3/b18-16+.
What are the key properties of 4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole?
4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole has a molecular weight of 457.60 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-7-[(E)-2-(1-methyl-2-phenylindolizin-3-yl)ethenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 130310499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).