7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione

C26H12Br2N4O2S2 — CID 15263666

IUPAC7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione
SMILES[N-]=[N+]=Nc1c(Sc2ccc(Br)cc2)c2sc3cc(Br)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12
InChIInChI=1S/C26H12Br2N4O2S2/c27-12-5-8-14(9-6-12)35-26-22(31-32-29)20-19(23(33)15-3-1-2-4-16(15)24(20)34)21-25(26)36-18-11-13(28)7-10-17(18)30-21/h1-11,30H
InChIKeyFLGXSBOMUIMNLS-UHFFFAOYSA-N
MW636.35 g/mol
LogP9.03
Rot. Bonds3

About 7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione

7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione (PubChem CID 15263666) has the molecular formula C26H12Br2N4O2S2 and a molecular weight of 636.35 g/mol. Its IUPAC name is 7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione.

Molecular Properties

Compound Name7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione
PubChem CID15263666
Molecular FormulaC26H12Br2N4O2S2
Molecular Weight636.35 g/mol
Exact Mass633.88
IUPAC Name7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione
SMILES[N-]=[N+]=Nc1c(Sc2ccc(Br)cc2)c2sc3cc(Br)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12
InChIInChI=1S/C26H12Br2N4O2S2/c27-12-5-8-14(9-6-12)35-26-22(31-32-29)20-19(23(33)15-3-1-2-4-16(15)24(20)34)21-25(26)36-18-11-13(28)7-10-17(18)30-21/h1-11,30H
InChIKeyFLGXSBOMUIMNLS-UHFFFAOYSA-N
XLogP9.03
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.35
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione?
The IUPAC name of 7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione (CID 15263666) is 7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione.
What is the SMILES notation for 7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione?
The canonical SMILES for 7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione is [N-]=[N+]=Nc1c(Sc2ccc(Br)cc2)c2sc3cc(Br)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12.
What is the InChIKey of 7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione?
The InChIKey is FLGXSBOMUIMNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12Br2N4O2S2/c27-12-5-8-14(9-6-12)35-26-22(31-32-29)20-19(23(33)15-3-1-2-4-16(15)24(20)34)21-25(26)36-18-11-13(28)7-10-17(18)30-21/h1-11,30H.
What are the key properties of 7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione?
7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione has a molecular weight of 636.35 g/mol, XLogP of 9.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azido-3-bromo-6-(4-bromophenyl)sulfanyl-14H-naphtho[2,3-a]phenothiazine-8,13-dione is sourced from PubChem (CID 15263666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).