2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile

C23H18N4S — CID 14597633

IUPAC2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc2c(c1)Sc1cc(=C(C#N)C#N)c3ccccc3c1=N2
InChIInChI=1S/C23H18N4S/c1-3-27(4-2)16-9-10-20-21(11-16)28-22-12-19(15(13-24)14-25)17-7-5-6-8-18(17)23(22)26-20/h5-12H,3-4H2,1-2H3
InChIKeyMSZCKGYSBFWLLY-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.30
Rot. Bonds3

About 2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile

2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile (PubChem CID 14597633) has the molecular formula C23H18N4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile
PubChem CID14597633
Molecular FormulaC23H18N4S
Molecular Weight382.49 g/mol
Exact Mass382.13
IUPAC Name2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc2c(c1)Sc1cc(=C(C#N)C#N)c3ccccc3c1=N2
InChIInChI=1S/C23H18N4S/c1-3-27(4-2)16-9-10-20-21(11-16)28-22-12-19(15(13-24)14-25)17-7-5-6-8-18(17)23(22)26-20/h5-12H,3-4H2,1-2H3
InChIKeyMSZCKGYSBFWLLY-UHFFFAOYSA-N
XLogP4.30
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile?
The IUPAC name of 2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile (CID 14597633) is 2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile.
What is the SMILES notation for 2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile?
The canonical SMILES for 2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile is CCN(CC)c1ccc2c(c1)Sc1cc(=C(C#N)C#N)c3ccccc3c1=N2.
What is the InChIKey of 2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile?
The InChIKey is MSZCKGYSBFWLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4S/c1-3-27(4-2)16-9-10-20-21(11-16)28-22-12-19(15(13-24)14-25)17-7-5-6-8-18(17)23(22)26-20/h5-12H,3-4H2,1-2H3.
What are the key properties of 2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile?
2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile has a molecular weight of 382.49 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(diethylamino)benzo[a]phenothiazin-5-ylidene]propanedinitrile is sourced from PubChem (CID 14597633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).