3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine

C18H18Br2N2S — CID 162675996

IUPAC3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine
SMILESBrc1ccc2c(c1)Sc1cc(Br)ccc1N2CCN1CCCC1
InChIInChI=1S/C18H18Br2N2S/c19-13-3-5-15-17(11-13)23-18-12-14(20)4-6-16(18)22(15)10-9-21-7-1-2-8-21/h3-6,11-12H,1-2,7-10H2
InChIKeySRFQSSQUYSKCDD-UHFFFAOYSA-N
MW454.23 g/mol
LogP5.91
Rot. Bonds3

About 3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine

3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine (PubChem CID 162675996) has the molecular formula C18H18Br2N2S and a molecular weight of 454.23 g/mol. Its IUPAC name is 3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine.

Molecular Properties

Compound Name3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine
PubChem CID162675996
Molecular FormulaC18H18Br2N2S
Molecular Weight454.23 g/mol
Exact Mass451.96
IUPAC Name3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine
SMILESBrc1ccc2c(c1)Sc1cc(Br)ccc1N2CCN1CCCC1
InChIInChI=1S/C18H18Br2N2S/c19-13-3-5-15-17(11-13)23-18-12-14(20)4-6-16(18)22(15)10-9-21-7-1-2-8-21/h3-6,11-12H,1-2,7-10H2
InChIKeySRFQSSQUYSKCDD-UHFFFAOYSA-N
XLogP5.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.23
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine?
The IUPAC name of 3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine (CID 162675996) is 3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine.
What is the SMILES notation for 3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine?
The canonical SMILES for 3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine is Brc1ccc2c(c1)Sc1cc(Br)ccc1N2CCN1CCCC1.
What is the InChIKey of 3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine?
The InChIKey is SRFQSSQUYSKCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2S/c19-13-3-5-15-17(11-13)23-18-12-14(20)4-6-16(18)22(15)10-9-21-7-1-2-8-21/h3-6,11-12H,1-2,7-10H2.
What are the key properties of 3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine?
3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine has a molecular weight of 454.23 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine is sourced from PubChem (CID 162675996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).