(1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride

C21H21ClN4S — CID 68840423

IUPAC(1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride
SMILESCCn1c(-c2ccccc2)c(/N=N/c2scc[n+]2CC)c2ccccc21.[Cl-]
InChIInChI=1S/C21H21N4S.ClH/c1-3-24-14-15-26-21(24)23-22-19-17-12-8-9-13-18(17)25(4-2)20(19)16-10-6-5-7-11-16;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyQZUVAFCVOFWEQZ-UHFFFAOYSA-M
MW396.95 g/mol
LogP3.12
Rot. Bonds5

About (1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride

(1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride (PubChem CID 68840423) has the molecular formula C21H21ClN4S and a molecular weight of 396.95 g/mol. Its IUPAC name is (1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride.

Molecular Properties

Compound Name(1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride
PubChem CID68840423
Molecular FormulaC21H21ClN4S
Molecular Weight396.95 g/mol
Exact Mass396.12
IUPAC Name(1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride
SMILESCCn1c(-c2ccccc2)c(/N=N/c2scc[n+]2CC)c2ccccc21.[Cl-]
InChIInChI=1S/C21H21N4S.ClH/c1-3-24-14-15-26-21(24)23-22-19-17-12-8-9-13-18(17)25(4-2)20(19)16-10-6-5-7-11-16;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyQZUVAFCVOFWEQZ-UHFFFAOYSA-M
XLogP3.12
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.95
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride?
The IUPAC name of (1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride (CID 68840423) is (1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride.
What is the SMILES notation for (1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride?
The canonical SMILES for (1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride is CCn1c(-c2ccccc2)c(/N=N/c2scc[n+]2CC)c2ccccc21.[Cl-].
What is the InChIKey of (1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride?
The InChIKey is QZUVAFCVOFWEQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N4S.ClH/c1-3-24-14-15-26-21(24)23-22-19-17-12-8-9-13-18(17)25(4-2)20(19)16-10-6-5-7-11-16;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride?
(1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride has a molecular weight of 396.95 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride is sourced from PubChem (CID 68840423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).