(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride

C21H21ClN4S — CID 68831487

IUPAC(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride
SMILESCCn1c(-c2ccccc2)c(/N=N/c2scc(C)[n+]2C)c2ccccc21.[Cl-]
InChIInChI=1S/C21H21N4S.ClH/c1-4-25-18-13-9-8-12-17(18)19(20(25)16-10-6-5-7-11-16)22-23-21-24(3)15(2)14-26-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyJJMGJCGNWHKLLR-UHFFFAOYSA-M
MW396.95 g/mol
LogP2.94
Rot. Bonds4

About (3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride

(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride (PubChem CID 68831487) has the molecular formula C21H21ClN4S and a molecular weight of 396.95 g/mol. Its IUPAC name is (3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride.

Molecular Properties

Compound Name(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride
PubChem CID68831487
Molecular FormulaC21H21ClN4S
Molecular Weight396.95 g/mol
Exact Mass396.12
IUPAC Name(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride
SMILESCCn1c(-c2ccccc2)c(/N=N/c2scc(C)[n+]2C)c2ccccc21.[Cl-]
InChIInChI=1S/C21H21N4S.ClH/c1-4-25-18-13-9-8-12-17(18)19(20(25)16-10-6-5-7-11-16)22-23-21-24(3)15(2)14-26-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyJJMGJCGNWHKLLR-UHFFFAOYSA-M
XLogP2.94
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.95
LogP ≤ 52.94
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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Related Compounds

(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide
CID 68831281
(1-ethyl-2-phenylindol-3-yl)-(3-methyl-1,3-thiazol-3-ium-2-yl)diazene chloride
CID 68837588
(1-ethyl-2-phenylindol-3-yl)-(3-ethyl-1,3-thiazol-3-ium-2-yl)diazene chloride
CID 68840423
(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene
CID 68837531
(3-ethyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene bromide
CID 68837530
N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine chloride
CID 68839231
N,N-diethyl-2-[(1-ethyl-2-phenylindol-3-yl)diazenyl]-3-methyl-1,3-thiazol-3-ium-5-amine bromide
CID 68835426
(1-methyl-2-phenylindol-3-yl)-(3-propyl-1,3-thiazol-3-ium-2-yl)diazene chloride
CID 68834518
2-[(1,2-diphenylindol-3-yl)diazenyl]-N,N-diethyl-3-methyl-1,3-thiazol-3-ium-5-amine chloride
CID 68832275
2-(4-chlorophenyl)-1-ethyl-3-nitrosoindole
CID 154105715
(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(1,2-diphenylindol-3-yl)diazene bromide
CID 68832557
1-ethyl-3-[2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-phenylindole
CID 54192979

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride?
The IUPAC name of (3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride (CID 68831487) is (3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride.
What is the SMILES notation for (3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride?
The canonical SMILES for (3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride is CCn1c(-c2ccccc2)c(/N=N/c2scc(C)[n+]2C)c2ccccc21.[Cl-].
What is the InChIKey of (3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride?
The InChIKey is JJMGJCGNWHKLLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N4S.ClH/c1-4-25-18-13-9-8-12-17(18)19(20(25)16-10-6-5-7-11-16)22-23-21-24(3)15(2)14-26-21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride?
(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride has a molecular weight of 396.95 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-(1-ethyl-2-phenylindol-3-yl)diazene chloride is sourced from PubChem (CID 68831487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).