2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole

C22H16N2S2 — CID 89153235

IUPAC2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole
SMILESCN1C(=CC=Cc2nc3c(ccc4ccccc43)s2)Sc2ccccc21
InChIInChI=1S/C22H16N2S2/c1-24-17-9-4-5-10-18(17)26-21(24)12-6-11-20-23-22-16-8-3-2-7-15(16)13-14-19(22)25-20/h2-14H,1H3
InChIKeyXTIJXUNDYUKRFG-UHFFFAOYSA-N
MW372.52 g/mol
LogP6.55
Rot. Bonds2

About 2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole

2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole (PubChem CID 89153235) has the molecular formula C22H16N2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole
PubChem CID89153235
Molecular FormulaC22H16N2S2
Molecular Weight372.52 g/mol
Exact Mass372.08
IUPAC Name2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole
SMILESCN1C(=CC=Cc2nc3c(ccc4ccccc43)s2)Sc2ccccc21
InChIInChI=1S/C22H16N2S2/c1-24-17-9-4-5-10-18(17)26-21(24)12-6-11-20-23-22-16-8-3-2-7-15(16)13-14-19(22)25-20/h2-14H,1H3
InChIKeyXTIJXUNDYUKRFG-UHFFFAOYSA-N
XLogP6.55
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole (CID 89153235) is 2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole is CN1C(=CC=Cc2nc3c(ccc4ccccc43)s2)Sc2ccccc21.
What is the InChIKey of 2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole?
The InChIKey is XTIJXUNDYUKRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2S2/c1-24-17-9-4-5-10-18(17)26-21(24)12-6-11-20-23-22-16-8-3-2-7-15(16)13-14-19(22)25-20/h2-14H,1H3.
What are the key properties of 2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole?
2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole has a molecular weight of 372.52 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 89153235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).