5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine

C14H19ClN2S — CID 43674689

IUPAC5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine
SMILESCCCCCC(C)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C14H19ClN2S/c1-3-4-5-6-10(2)17-13-11(15)7-8-12-14(13)16-9-18-12/h7-10,17H,3-6H2,1-2H3
InChIKeyOEDSOLJUUGPMCE-UHFFFAOYSA-N
MW282.84 g/mol
LogP5.33
Rot. Bonds6

About 5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine

5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine (PubChem CID 43674689) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine
PubChem CID43674689
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine
SMILESCCCCCC(C)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C14H19ClN2S/c1-3-4-5-6-10(2)17-13-11(15)7-8-12-14(13)16-9-18-12/h7-10,17H,3-6H2,1-2H3
InChIKeyOEDSOLJUUGPMCE-UHFFFAOYSA-N
XLogP5.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.84
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-2-methyl-1,3-benzothiazol-4-amine
CID 71779010
5-Chloro-4-benzothiazolamine
CID 21486281
N-(5-chloro-1,3-benzothiazol-4-yl)-2-methoxy-2-methylpropanamide
CID 103028826
5-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,3-benzothiazol-4-amine
CID 43674711
5-chloro-N-[(2,5-difluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674713
5-chloro-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674734
5-chloro-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674737
5-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674742
5-chloro-N-[(2,6-difluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674749
5-chloro-N-[(3,4-difluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674750
5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine
CID 43674787
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine
CID 43674793

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine (CID 43674689) is 5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine is CCCCCC(C)Nc1c(Cl)ccc2scnc12.
What is the InChIKey of 5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine?
The InChIKey is OEDSOLJUUGPMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-3-4-5-6-10(2)17-13-11(15)7-8-12-14(13)16-9-18-12/h7-10,17H,3-6H2,1-2H3.
What are the key properties of 5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine?
5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine has a molecular weight of 282.84 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-heptan-2-yl-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).