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

C14H9BrClFN2S — CID 43674727

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESFc1ccc(Br)cc1CNc1c(Cl)ccc2scnc12
InChIInChI=1S/C14H9BrClFN2S/c15-9-1-3-11(17)8(5-9)6-18-13-10(16)2-4-12-14(13)19-7-20-12/h1-5,7,18H,6H2
InChIKeyDICLUHFWQCMDBS-UHFFFAOYSA-N
MW371.66 g/mol
LogP5.46
Rot. Bonds3

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

N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine (PubChem CID 43674727) has the molecular formula C14H9BrClFN2S and a molecular weight of 371.66 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
PubChem CID43674727
Molecular FormulaC14H9BrClFN2S
Molecular Weight371.66 g/mol
Exact Mass369.93
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESFc1ccc(Br)cc1CNc1c(Cl)ccc2scnc12
InChIInChI=1S/C14H9BrClFN2S/c15-9-1-3-11(17)8(5-9)6-18-13-10(16)2-4-12-14(13)19-7-20-12/h1-5,7,18H,6H2
InChIKeyDICLUHFWQCMDBS-UHFFFAOYSA-N
XLogP5.46
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.66
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine (CID 43674727) is N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine is Fc1ccc(Br)cc1CNc1c(Cl)ccc2scnc12.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The InChIKey is DICLUHFWQCMDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2S/c15-9-1-3-11(17)8(5-9)6-18-13-10(16)2-4-12-14(13)19-7-20-12/h1-5,7,18H,6H2.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine has a molecular weight of 371.66 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).