N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine

C14H10ClIN2OS — CID 107637483

IUPACN-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nc3ccc(Cl)cc3I)sc2c1
InChIInChI=1S/C14H10ClIN2OS/c1-19-9-3-5-12-13(7-9)20-14(18-12)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H,17,18)
InChIKeyWALLVGDSVBQNBN-UHFFFAOYSA-N
MW416.67 g/mol
LogP5.31
Rot. Bonds3

About N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine

N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine (PubChem CID 107637483) has the molecular formula C14H10ClIN2OS and a molecular weight of 416.67 g/mol. Its IUPAC name is N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine
PubChem CID107637483
Molecular FormulaC14H10ClIN2OS
Molecular Weight416.67 g/mol
Exact Mass415.92
IUPAC NameN-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nc3ccc(Cl)cc3I)sc2c1
InChIInChI=1S/C14H10ClIN2OS/c1-19-9-3-5-12-13(7-9)20-14(18-12)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H,17,18)
InChIKeyWALLVGDSVBQNBN-UHFFFAOYSA-N
XLogP5.31
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 78908750
N-(4-fluoro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79765855
N-(4-bromo-2-chlorophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518416
N-(2-fluoro-4-methylphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518712
N-(2,4-dimethylphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518411
N-(3-chloro-2-methylphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 78908946
6-methoxy-N-(2-methylphenyl)-1,3-benzothiazol-2-amine
CID 79018404
N-(3,5-dichloro-4-fluorophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 107575961
N-(3-chloro-5-fluorophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 107368348
N-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 53414489
6-bromo-N-(2,5-dimethoxyphenyl)-1,3-benzothiazol-2-amine
CID 79524846
N-(4-bromo-2-ethylphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 81288755

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine (CID 107637483) is N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine is COc1ccc2nc(Nc3ccc(Cl)cc3I)sc2c1.
What is the InChIKey of N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine?
The InChIKey is WALLVGDSVBQNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClIN2OS/c1-19-9-3-5-12-13(7-9)20-14(18-12)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H,17,18).
What are the key properties of N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine?
N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine has a molecular weight of 416.67 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 107637483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).