N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine

C11H11ClN2S — CID 79529056

IUPACN-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H11ClN2S/c1-2-5-13-7-11-14-9-4-3-8(12)6-10(9)15-11/h2-4,6,13H,1,5,7H2
InChIKeyPGGCEYXAPRFJDH-UHFFFAOYSA-N
MW238.74 g/mol
LogP3.23
Rot. Bonds4

About N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine

N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine (PubChem CID 79529056) has the molecular formula C11H11ClN2S and a molecular weight of 238.74 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine
PubChem CID79529056
Molecular FormulaC11H11ClN2S
Molecular Weight238.74 g/mol
Exact Mass238.03
IUPAC NameN-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H11ClN2S/c1-2-5-13-7-11-14-9-4-3-8(12)6-10(9)15-11/h2-4,6,13H,1,5,7H2
InChIKeyPGGCEYXAPRFJDH-UHFFFAOYSA-N
XLogP3.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 79528103
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 79528112
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116
(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid
CID 122438694
6-chloro-2-iodo-1,3-benzothiazole
CID 18967167
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 79257849
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline
CID 115340106
2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740820
(2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 153472956
1-amino-3-(6-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 79528548

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine (CID 79529056) is N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine is C=CCNCc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is PGGCEYXAPRFJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S/c1-2-5-13-7-11-14-9-4-3-8(12)6-10(9)15-11/h2-4,6,13H,1,5,7H2.
What are the key properties of N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine?
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 238.74 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 79529056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).