6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide

C14H10BrClN2O2S — CID 13154575

IUPAC6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide
SMILESO=[N+]([O-])c1cccc(C[n+]2csc3cc(Cl)ccc32)c1.[Br-]
InChIInChI=1S/C14H10ClN2O2S.BrH/c15-11-4-5-13-14(7-11)20-9-16(13)8-10-2-1-3-12(6-10)17(18)19;/h1-7,9H,8H2;1H/q+1;/p-1
InChIKeyWRHAPCCVEYEKGO-UHFFFAOYSA-M
MW385.67 g/mol
LogP0.80
Rot. Bonds3

About 6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide

6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide (PubChem CID 13154575) has the molecular formula C14H10BrClN2O2S and a molecular weight of 385.67 g/mol. Its IUPAC name is 6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide.

Molecular Properties

Compound Name6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide
PubChem CID13154575
Molecular FormulaC14H10BrClN2O2S
Molecular Weight385.67 g/mol
Exact Mass383.93
IUPAC Name6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide
SMILESO=[N+]([O-])c1cccc(C[n+]2csc3cc(Cl)ccc32)c1.[Br-]
InChIInChI=1S/C14H10ClN2O2S.BrH/c15-11-4-5-13-14(7-11)20-9-16(13)8-10-2-1-3-12(6-10)17(18)19;/h1-7,9H,8H2;1H/q+1;/p-1
InChIKeyWRHAPCCVEYEKGO-UHFFFAOYSA-M
XLogP0.80
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.67
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115762160
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 66160947
5-chloro-2-[(3-nitrophenyl)methoxy]benzaldehyde
CID 43244315
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 46770850
(3-nitrophenyl)methyl 2-(2,4-dichlorophenyl)acetate
CID 4165580
sodium 2-(3-nitrophenyl)acetate
CID 20571503
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide?
The IUPAC name of 6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide (CID 13154575) is 6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide.
What is the SMILES notation for 6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide?
The canonical SMILES for 6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide is O=[N+]([O-])c1cccc(C[n+]2csc3cc(Cl)ccc32)c1.[Br-].
What is the InChIKey of 6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide?
The InChIKey is WRHAPCCVEYEKGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10ClN2O2S.BrH/c15-11-4-5-13-14(7-11)20-9-16(13)8-10-2-1-3-12(6-10)17(18)19;/h1-7,9H,8H2;1H/q+1;/p-1.
What are the key properties of 6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide?
6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide has a molecular weight of 385.67 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzothiazol-3-ium bromide is sourced from PubChem (CID 13154575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).