(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride

C14H14ClN5O2S — CID 69224655

IUPAC(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride
SMILESCc1c(/N=N/c2sc([N+](=O)[O-])c[n+]2C)c2ccccc2n1C.[Cl-]
InChIInChI=1S/C14H14N5O2S.ClH/c1-9-13(10-6-4-5-7-11(10)18(9)3)15-16-14-17(2)8-12(22-14)19(20)21;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyYHFLEZGZSYAYNM-UHFFFAOYSA-M
MW351.82 g/mol
LogP0.70
Rot. Bonds3

About (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride

(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride (PubChem CID 69224655) has the molecular formula C14H14ClN5O2S and a molecular weight of 351.82 g/mol. Its IUPAC name is (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride.

Molecular Properties

Compound Name(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride
PubChem CID69224655
Molecular FormulaC14H14ClN5O2S
Molecular Weight351.82 g/mol
Exact Mass351.06
IUPAC Name(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride
SMILESCc1c(/N=N/c2sc([N+](=O)[O-])c[n+]2C)c2ccccc2n1C.[Cl-]
InChIInChI=1S/C14H14N5O2S.ClH/c1-9-13(10-6-4-5-7-11(10)18(9)3)15-16-14-17(2)8-12(22-14)19(20)21;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyYHFLEZGZSYAYNM-UHFFFAOYSA-M
XLogP0.70
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene
CID 68831616
(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-2H-1,3-thiazol-2-yl)diazene
CID 87592312
(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide
CID 68832557
N,N-diethyl-3-methyl-2-[(1-methyl-2-phenylindol-3-yl)diazenyl]-1,3-thiazol-3-ium-5-amine bromide
CID 68835624
2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride
CID 68832275
(1-methyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene;methyl sulfate
CID 71356521
(1,2-dimethylindol-3-yl)-(3-methyl-2H-1,3-thiazol-2-yl)diazene
CID 87790627
5-[(1,2-dimethylindol-3-yl)diazenyl]-1-methylpyrazole-4-carbonitrile
CID 20744713
4-hydroxy-1-methyl-3-[(2-nitrophenyl)diazenyl]quinolin-2-one
CID 135666418
1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole
CID 101420048
N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride
CID 68839231
zinc;(1,2-dimethylindol-3-yl)-(2,3-dimethyl-1-phenyl-3H-pyrazol-5-yl)diazene;dichloride;hydrochloride
CID 170853821

Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride?
The IUPAC name of (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride (CID 69224655) is (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride.
What is the SMILES notation for (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride?
The canonical SMILES for (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride is Cc1c(/N=N/c2sc([N+](=O)[O-])c[n+]2C)c2ccccc2n1C.[Cl-].
What is the InChIKey of (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride?
The InChIKey is YHFLEZGZSYAYNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N5O2S.ClH/c1-9-13(10-6-4-5-7-11(10)18(9)3)15-16-14-17(2)8-12(22-14)19(20)21;/h4-8H,1-3H3;1H/q+1;/p-1.
What are the key properties of (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride?
(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride has a molecular weight of 351.82 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride is sourced from PubChem (CID 69224655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).