3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine

C27H17N3S3 — CID 171073738

IUPAC3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine
SMILESCN1c2ccc(-c3ccc4ncsc4c3)cc2Sc2cc(-c3ccc4ncsc4c3)ccc21
InChIInChI=1S/C27H17N3S3/c1-30-22-8-4-18(16-2-6-20-24(10-16)31-14-28-20)12-26(22)33-27-13-19(5-9-23(27)30)17-3-7-21-25(11-17)32-15-29-21/h2-15H,1H3
InChIKeyMPOOZPAXUYDLGQ-UHFFFAOYSA-N
MW479.66 g/mol
LogP8.47
Rot. Bonds2

About 3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine

3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine (PubChem CID 171073738) has the molecular formula C27H17N3S3 and a molecular weight of 479.66 g/mol. Its IUPAC name is 3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine.

Molecular Properties

Compound Name3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine
PubChem CID171073738
Molecular FormulaC27H17N3S3
Molecular Weight479.66 g/mol
Exact Mass479.06
IUPAC Name3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine
SMILESCN1c2ccc(-c3ccc4ncsc4c3)cc2Sc2cc(-c3ccc4ncsc4c3)ccc21
InChIInChI=1S/C27H17N3S3/c1-30-22-8-4-18(16-2-6-20-24(10-16)31-14-28-20)12-26(22)33-27-13-19(5-9-23(27)30)17-3-7-21-25(11-17)32-15-29-21/h2-15H,1H3
InChIKeyMPOOZPAXUYDLGQ-UHFFFAOYSA-N
XLogP8.47
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine?
The IUPAC name of 3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine (CID 171073738) is 3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine.
What is the SMILES notation for 3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine?
The canonical SMILES for 3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine is CN1c2ccc(-c3ccc4ncsc4c3)cc2Sc2cc(-c3ccc4ncsc4c3)ccc21.
What is the InChIKey of 3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine?
The InChIKey is MPOOZPAXUYDLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3S3/c1-30-22-8-4-18(16-2-6-20-24(10-16)31-14-28-20)12-26(22)33-27-13-19(5-9-23(27)30)17-3-7-21-25(11-17)32-15-29-21/h2-15H,1H3.
What are the key properties of 3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine?
3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine has a molecular weight of 479.66 g/mol, XLogP of 8.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(1,3-benzothiazol-6-yl)-10-methylphenothiazine is sourced from PubChem (CID 171073738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).