6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine

C14H18FN3OS — CID 146453965

IUPAC6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine
SMILESCCCNc1nc2ccc(OC/C(=C/F)CN)cc2s1
InChIInChI=1S/C14H18FN3OS/c1-2-5-17-14-18-12-4-3-11(6-13(12)20-14)19-9-10(7-15)8-16/h3-4,6-7H,2,5,8-9,16H2,1H3,(H,17,18)/b10-7+
InChIKeyZWLGBCIRNAXXEJ-JXMROGBWSA-N
MW295.38 g/mol
LogP3.31
Rot. Bonds7

About 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine (PubChem CID 146453965) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine
PubChem CID146453965
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine
SMILESCCCNc1nc2ccc(OC/C(=C/F)CN)cc2s1
InChIInChI=1S/C14H18FN3OS/c1-2-5-17-14-18-12-4-3-11(6-13(12)20-14)19-9-10(7-15)8-16/h3-4,6-7H,2,5,8-9,16H2,1H3,(H,17,18)/b10-7+
InChIKeyZWLGBCIRNAXXEJ-JXMROGBWSA-N
XLogP3.31
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
6-phenoxy-N-propyl-1,3-benzothiazol-2-amine
CID 82549639
N-ethyl-6-propoxy-1,3-benzothiazol-2-amine
CID 82105820
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-N-propylacetamide
CID 79518268
tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 162496719
4-[(6-propoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193021
6-ethoxy-N-(3-ethoxypropyl)-1,3-benzothiazol-2-amine
CID 79518936
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
CID 146453911
ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate
CID 82548458
N-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]quinolin-2-yl]-2,2-dimethylpropanamide
CID 146492847
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 79518052
2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate
CID 82549183

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine (CID 146453965) is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine is CCCNc1nc2ccc(OC/C(=C/F)CN)cc2s1.
What is the InChIKey of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine?
The InChIKey is ZWLGBCIRNAXXEJ-JXMROGBWSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-2-5-17-14-18-12-4-3-11(6-13(12)20-14)19-9-10(7-15)8-16/h3-4,6-7H,2,5,8-9,16H2,1H3,(H,17,18)/b10-7+.
What are the key properties of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine?
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine has a molecular weight of 295.38 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 146453965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).