(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
SMILESCC1=C(C2=CC=CC=C2N1C)N=NC3=[N+](C=C(S3)[N+](=O)[O-])C.[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
MW351.80 g/mol
LogP—
Rot. Bonds2

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 351.80 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 Weight351.80 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
SMILESCC1=C(C2=CC=CC=C2N1C)N=NC3=[N+](C=C(S3)[N+](=O)[O-])C.[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
XLogP—
TPSA108.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity457

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
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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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 CC1=C(C2=CC=CC=C2N1C)N=NC3=[N+](C=C(S3)[N+](=O)[O-])C.[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 351.80 g/mol, XLogP of not available, 2 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).