5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole

C18H14N2S2 — CID 170682224

IUPAC5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole
SMILESCc1ccc2sc(/C=C/c3nc4cc(C)ccc4s3)nc2c1
InChIInChI=1S/C18H14N2S2/c1-11-3-5-15-13(9-11)19-17(21-15)7-8-18-20-14-10-12(2)4-6-16(14)22-18/h3-10H,1-2H3/b8-7+
InChIKeyWMWHZKRNILWIBP-BQYQJAHWSA-N
MW322.46 g/mol
LogP5.69
Rot. Bonds2

About 5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole

5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole (PubChem CID 170682224) has the molecular formula C18H14N2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole
PubChem CID170682224
Molecular FormulaC18H14N2S2
Molecular Weight322.46 g/mol
Exact Mass322.06
IUPAC Name5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole
SMILESCc1ccc2sc(/C=C/c3nc4cc(C)ccc4s3)nc2c1
InChIInChI=1S/C18H14N2S2/c1-11-3-5-15-13(9-11)19-17(21-15)7-8-18-20-14-10-12(2)4-6-16(14)22-18/h3-10H,1-2H3/b8-7+
InChIKeyWMWHZKRNILWIBP-BQYQJAHWSA-N
XLogP5.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 8831196
5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole
CID 47034121
N,N-dimethyl-4-[2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54266066
2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-methyl-1,3-benzothiazole
CID 18224629
(5-methyl-1,3-benzothiazol-2-yl)sulfanium
CID 23515219
5-methyl-2-methylsulfanyl-1,3-benzothiazole
CID 10655478
2-amino-4-methylbenzenethiol;2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-benzothiazole;(E)-3-(4-chlorophenyl)prop-2-enal
CID 162011367
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535
6-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 162679686
2-[2-(3,4,5-trimethylthiophen-2-yl)ethenyl]-1,3-benzothiazole
CID 72648028
2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 5131646

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole (CID 170682224) is 5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole is Cc1ccc2sc(/C=C/c3nc4cc(C)ccc4s3)nc2c1.
What is the InChIKey of 5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is WMWHZKRNILWIBP-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H14N2S2/c1-11-3-5-15-13(9-11)19-17(21-15)7-8-18-20-14-10-12(2)4-6-16(14)22-18/h3-10H,1-2H3/b8-7+.
What are the key properties of 5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole?
5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 322.46 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 170682224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).