N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine

C16H17ClN2S — CID 43779328

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESCC(Nc1c(Cl)ccc2scnc12)C1CC2C=CC1C2
InChIInChI=1S/C16H17ClN2S/c1-9(12-7-10-2-3-11(12)6-10)19-15-13(17)4-5-14-16(15)18-8-20-14/h2-5,8-12,19H,6-7H2,1H3
InChIKeyWUFMAZGHXGOJFF-UHFFFAOYSA-N
MW304.85 g/mol
LogP4.96
Rot. Bonds3

About N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine (PubChem CID 43779328) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine
PubChem CID43779328
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESCC(Nc1c(Cl)ccc2scnc12)C1CC2C=CC1C2
InChIInChI=1S/C16H17ClN2S/c1-9(12-7-10-2-3-11(12)6-10)19-15-13(17)4-5-14-16(15)18-8-20-14/h2-5,8-12,19H,6-7H2,1H3
InChIKeyWUFMAZGHXGOJFF-UHFFFAOYSA-N
XLogP4.96
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(dicyclopropylmethyl)-1,3-benzothiazol-4-amine
CID 43674852
5-chloro-N-piperidin-4-yl-1,3-benzothiazol-4-amine
CID 54902456
5-chloro-N-(3-methylbutyl)-1,3-benzothiazol-4-amine
CID 43674780
5-chloro-N-(1-piperidin-2-ylpropan-2-yl)-1,3-benzothiazol-4-amine
CID 79548676
5-chloro-N-(5-methylheptan-3-yl)-1,3-benzothiazol-4-amine
CID 43674821
5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine
CID 43674787
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine
CID 43674854
5-chloro-N-[1-(3-methylphenyl)ethyl]-1,3-benzothiazol-4-amine
CID 43779325
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoroaniline
CID 43762976
5-chloro-N-(3-methoxycyclohexyl)-1,3-benzothiazol-4-amine
CID 106871633
4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol
CID 107714756
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]thiadiazol-5-amine
CID 107649415

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine (CID 43779328) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine is CC(Nc1c(Cl)ccc2scnc12)C1CC2C=CC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine?
The InChIKey is WUFMAZGHXGOJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-9(12-7-10-2-3-11(12)6-10)19-15-13(17)4-5-14-16(15)18-8-20-14/h2-5,8-12,19H,6-7H2,1H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine has a molecular weight of 304.85 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43779328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).