3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine

C25H15N5S2 — CID 135224785

IUPAC3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine
SMILESc1ccc2sc(-c3ccc4c(c3)Sc3cc(-c5ccc6n[nH]nc6c5)ccc3N4)nc2c1
InChIInChI=1S/C25H15N5S2/c1-2-4-22-18(3-1)27-25(32-22)16-7-10-20-24(13-16)31-23-12-15(6-9-19(23)26-20)14-5-8-17-21(11-14)29-30-28-17/h1-13,26H,(H,28,29,30)
InChIKeyAGBIUBGKGQNNJY-UHFFFAOYSA-N
MW449.56 g/mol
LogP7.11
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine

3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine (PubChem CID 135224785) has the molecular formula C25H15N5S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine
PubChem CID135224785
Molecular FormulaC25H15N5S2
Molecular Weight449.56 g/mol
Exact Mass449.08
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine
SMILESc1ccc2sc(-c3ccc4c(c3)Sc3cc(-c5ccc6n[nH]nc6c5)ccc3N4)nc2c1
InChIInChI=1S/C25H15N5S2/c1-2-4-22-18(3-1)27-25(32-22)16-7-10-20-24(13-16)31-23-12-15(6-9-19(23)26-20)14-5-8-17-21(11-14)29-30-28-17/h1-13,26H,(H,28,29,30)
InChIKeyAGBIUBGKGQNNJY-UHFFFAOYSA-N
XLogP7.11
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine (CID 135224785) is 3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine is c1ccc2sc(-c3ccc4c(c3)Sc3cc(-c5ccc6n[nH]nc6c5)ccc3N4)nc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine?
The InChIKey is AGBIUBGKGQNNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N5S2/c1-2-4-22-18(3-1)27-25(32-22)16-7-10-20-24(13-16)31-23-12-15(6-9-19(23)26-20)14-5-8-17-21(11-14)29-30-28-17/h1-13,26H,(H,28,29,30).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine?
3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine has a molecular weight of 449.56 g/mol, XLogP of 7.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(2H-benzotriazol-5-yl)-10H-phenothiazine is sourced from PubChem (CID 135224785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).