N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine

C16H12BrN3O2S2 — CID 43968857

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(Nc3nc4ccc(Br)cc4s3)sc2cc1OC
InChIInChI=1S/C16H12BrN3O2S2/c1-21-11-6-10-14(7-12(11)22-2)24-16(19-10)20-15-18-9-4-3-8(17)5-13(9)23-15/h3-7H,1-2H3,(H,18,19,20)
InChIKeyDCLWBACAGQVVFV-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.43
Rot. Bonds4

About N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine

N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine (PubChem CID 43968857) has the molecular formula C16H12BrN3O2S2 and a molecular weight of 422.33 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
PubChem CID43968857
Molecular FormulaC16H12BrN3O2S2
Molecular Weight422.33 g/mol
Exact Mass420.96
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(Nc3nc4ccc(Br)cc4s3)sc2cc1OC
InChIInChI=1S/C16H12BrN3O2S2/c1-21-11-6-10-14(7-12(11)22-2)24-16(19-10)20-15-18-9-4-3-8(17)5-13(9)23-15/h3-7H,1-2H3,(H,18,19,20)
InChIKeyDCLWBACAGQVVFV-UHFFFAOYSA-N
XLogP5.43
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-bromo-N-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-amine
CID 79524842
6-bromo-N-(2,5-dimethoxyphenyl)-1,3-benzothiazol-2-amine
CID 79524846
N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 7513006
N-(4-fluoro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 7513182
N-(4-bromo-2-chlorophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518416
6-bromo-N-(3,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79532935
N-(3,4-dimethoxyphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79128816
6-bromo-N-(5-bromo-3-pyridinyl)-1,3-benzothiazol-2-amine
CID 114222809
N-(4-bromo-2-ethylphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 81288755
6-bromo-N-[2-(difluoromethoxy)phenyl]-1,3-benzothiazol-2-amine
CID 79524981
1-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethanol
CID 163760821
2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine
CID 82857943

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine (CID 43968857) is N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine is COc1cc2nc(Nc3nc4ccc(Br)cc4s3)sc2cc1OC.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The InChIKey is DCLWBACAGQVVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2S2/c1-21-11-6-10-14(7-12(11)22-2)24-16(19-10)20-15-18-9-4-3-8(17)5-13(9)23-15/h3-7H,1-2H3,(H,18,19,20).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine has a molecular weight of 422.33 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43968857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).