6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine

C18H18Cl3CuN3S2 — CID 159515450

IUPAC6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine
SMILESCc1cc2c(C)nsc2cc1Cl.Cc1cc2c(C)nsc2cc1N.Cl[Cu]Cl
InChIInChI=1S/C9H8ClNS.C9H10N2S.2ClH.Cu/c2*1-5-3-7-6(2)11-12-9(7)4-8(5)10;;;/h3-4H,1-2H3;3-4H,10H2,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyMBDDHUSUXXJVQH-UHFFFAOYSA-L
MW510.40 g/mol
LogP7.44
Rot. Bonds

About 6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine

6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine (PubChem CID 159515450) has the molecular formula C18H18Cl3CuN3S2 and a molecular weight of 510.40 g/mol. Its IUPAC name is 6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine.

Molecular Properties

Compound Name6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine
PubChem CID159515450
Molecular FormulaC18H18Cl3CuN3S2
Molecular Weight510.40 g/mol
Exact Mass507.93
IUPAC Name6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine
SMILESCc1cc2c(C)nsc2cc1Cl.Cc1cc2c(C)nsc2cc1N.Cl[Cu]Cl
InChIInChI=1S/C9H8ClNS.C9H10N2S.2ClH.Cu/c2*1-5-3-7-6(2)11-12-9(7)4-8(5)10;;;/h3-4H,1-2H3;3-4H,10H2,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyMBDDHUSUXXJVQH-UHFFFAOYSA-L
XLogP7.44
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.40
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine with MolForge

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Related Compounds

6-chloro-5-methyl-1,2-benzothiazol-3-amine
CID 58841117
potassium;6-chloro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3,5-dimethyl-1,2-benzothiazole;fluoride
CID 162160493
6-chloro-5-methyl-1-benzothiophen-3-amine
CID 131001222
acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron
CID 159283598
3,5-dimethyl-1,2-benzothiazole
CID 14145205
3,5-dimethyl-1,2-benzothiazole;ethane
CID 142044862
11-methyltriphenylene-2,3,6,7,10-pentamine
CID 126681989
4-(4-amino-2-chloro-5-methylphenyl)-5-chloro-2-methylaniline
CID 19845090
potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride
CID 159291183
6-chloro-5-methyl-1-benzothiophen-2-amine
CID 130805490
5-chloro-3-methylnaphthalen-2-amine
CID 142250100
5-ethyl-3-methyl-1,2-benzothiazole
CID 70297880

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine?
The IUPAC name of 6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine (CID 159515450) is 6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine.
What is the SMILES notation for 6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine?
The canonical SMILES for 6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine is Cc1cc2c(C)nsc2cc1Cl.Cc1cc2c(C)nsc2cc1N.Cl[Cu]Cl.
What is the InChIKey of 6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine?
The InChIKey is MBDDHUSUXXJVQH-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H8ClNS.C9H10N2S.2ClH.Cu/c2*1-5-3-7-6(2)11-12-9(7)4-8(5)10;;;/h3-4H,1-2H3;3-4H,10H2,1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of 6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine?
6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine has a molecular weight of 510.40 g/mol, XLogP of 7.44, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine is sourced from PubChem (CID 159515450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).