5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole

C12H9N3S2 — CID 47034121

IUPAC5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole
SMILESCc1ccc2sc(/C=C/c3csnn3)nc2c1
InChIInChI=1S/C12H9N3S2/c1-8-2-4-11-10(6-8)13-12(17-11)5-3-9-7-16-15-14-9/h2-7H,1H3/b5-3+
InChIKeyUNXSYGXUQDXEPL-HWKANZROSA-N
MW259.36 g/mol
LogP3.63
Rot. Bonds2

About 5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole

5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole (PubChem CID 47034121) has the molecular formula C12H9N3S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole
PubChem CID47034121
Molecular FormulaC12H9N3S2
Molecular Weight259.36 g/mol
Exact Mass259.02
IUPAC Name5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole
SMILESCc1ccc2sc(/C=C/c3csnn3)nc2c1
InChIInChI=1S/C12H9N3S2/c1-8-2-4-11-10(6-8)13-12(17-11)5-3-9-7-16-15-14-9/h2-7H,1H3/b5-3+
InChIKeyUNXSYGXUQDXEPL-HWKANZROSA-N
XLogP3.63
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole (CID 47034121) is 5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole is Cc1ccc2sc(/C=C/c3csnn3)nc2c1.
What is the InChIKey of 5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is UNXSYGXUQDXEPL-HWKANZROSA-N. The full InChI is InChI=1S/C12H9N3S2/c1-8-2-4-11-10(6-8)13-12(17-11)5-3-9-7-16-15-14-9/h2-7H,1H3/b5-3+.
What are the key properties of 5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole?
5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 259.36 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 47034121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).