N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine

C14H10BrClN2S — CID 43674813

IUPACN-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESClc1ccc2scnc2c1NCc1ccccc1Br
InChIInChI=1S/C14H10BrClN2S/c15-10-4-2-1-3-9(10)7-17-13-11(16)5-6-12-14(13)18-8-19-12/h1-6,8,17H,7H2
InChIKeyGRMCXPWYRUNQRO-UHFFFAOYSA-N
MW353.67 g/mol
LogP5.32
Rot. Bonds3

About N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine

N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine (PubChem CID 43674813) has the molecular formula C14H10BrClN2S and a molecular weight of 353.67 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
PubChem CID43674813
Molecular FormulaC14H10BrClN2S
Molecular Weight353.67 g/mol
Exact Mass351.94
IUPAC NameN-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESClc1ccc2scnc2c1NCc1ccccc1Br
InChIInChI=1S/C14H10BrClN2S/c15-10-4-2-1-3-9(10)7-17-13-11(16)5-6-12-14(13)18-8-19-12/h1-6,8,17H,7H2
InChIKeyGRMCXPWYRUNQRO-UHFFFAOYSA-N
XLogP5.32
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.67
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[(2,3-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674721
2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol
CID 115951090
N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 106885126
5-chloro-N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674738
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine
CID 63428032
N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 66473596
5-chloro-N-(1,3-thiazol-4-ylmethyl)-1,3-benzothiazol-4-amine
CID 61171394
2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol
CID 61262504
5-chloro-N-[(3,5-dimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 63427985
5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674748
5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 63051536
N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 66385331

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The IUPAC name of N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine (CID 43674813) is N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine is Clc1ccc2scnc2c1NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The InChIKey is GRMCXPWYRUNQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2S/c15-10-4-2-1-3-9(10)7-17-13-11(16)5-6-12-14(13)18-8-19-12/h1-6,8,17H,7H2.
What are the key properties of N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine has a molecular weight of 353.67 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).