5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine

C14H9ClF2N2S — CID 43674749

IUPAC5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine
SMILESFc1cccc(F)c1CNc1c(Cl)ccc2scnc12
InChIInChI=1S/C14H9ClF2N2S/c15-9-4-5-12-14(19-7-20-12)13(9)18-6-8-10(16)2-1-3-11(8)17/h1-5,7,18H,6H2
InChIKeyPOLUXPMBDQMLLK-UHFFFAOYSA-N
MW310.76 g/mol
LogP4.84
Rot. Bonds3

About 5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine

5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine (PubChem CID 43674749) has the molecular formula C14H9ClF2N2S and a molecular weight of 310.76 g/mol. Its IUPAC name is 5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine
PubChem CID43674749
Molecular FormulaC14H9ClF2N2S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine
SMILESFc1cccc(F)c1CNc1c(Cl)ccc2scnc12
InChIInChI=1S/C14H9ClF2N2S/c15-9-4-5-12-14(19-7-20-12)13(9)18-6-8-10(16)2-1-3-11(8)17/h1-5,7,18H,6H2
InChIKeyPOLUXPMBDQMLLK-UHFFFAOYSA-N
XLogP4.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine (CID 43674749) is 5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine is Fc1cccc(F)c1CNc1c(Cl)ccc2scnc12.
What is the InChIKey of 5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine?
The InChIKey is POLUXPMBDQMLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2S/c15-9-4-5-12-14(19-7-20-12)13(9)18-6-8-10(16)2-1-3-11(8)17/h1-5,7,18H,6H2.
What are the key properties of 5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine?
5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine has a molecular weight of 310.76 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).