2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline

C14H10BrClN2OS — CID 104630888

IUPAC2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline
SMILESNc1cc(Cl)cc(Br)c1OCc1nc2ccccc2s1
InChIInChI=1S/C14H10BrClN2OS/c15-9-5-8(16)6-10(17)14(9)19-7-13-18-11-3-1-2-4-12(11)20-13/h1-6H,7,17H2
InChIKeyABDISFUJRGLLIQ-UHFFFAOYSA-N
MW369.67 g/mol
LogP4.87
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline

2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline (PubChem CID 104630888) has the molecular formula C14H10BrClN2OS and a molecular weight of 369.67 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline
PubChem CID104630888
Molecular FormulaC14H10BrClN2OS
Molecular Weight369.67 g/mol
Exact Mass367.94
IUPAC Name2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline
SMILESNc1cc(Cl)cc(Br)c1OCc1nc2ccccc2s1
InChIInChI=1S/C14H10BrClN2OS/c15-9-5-8(16)6-10(17)14(9)19-7-13-18-11-3-1-2-4-12(11)20-13/h1-6H,7,17H2
InChIKeyABDISFUJRGLLIQ-UHFFFAOYSA-N
XLogP4.87
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.67
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline
CID 104630885
2-(1,3-benzothiazol-2-ylmethoxy)-3-methylaniline
CID 104630915
1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole
CID 104631391
4-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-ethoxybenzonitrile
CID 17434027
2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
CID 126272669
[2-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]methanol
CID 104631328
4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide
CID 102724262
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
CID 104631513
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
CID 8804286
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole
CID 104631366

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline (CID 104630888) is 2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline is Nc1cc(Cl)cc(Br)c1OCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline?
The InChIKey is ABDISFUJRGLLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2OS/c15-9-5-8(16)6-10(17)14(9)19-7-13-18-11-3-1-2-4-12(11)20-13/h1-6H,7,17H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline?
2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline has a molecular weight of 369.67 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline is sourced from PubChem (CID 104630888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).