2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid

C18H20N2O3S — CID 120510258

IUPAC2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid
SMILESCCCCC(NCc1ccc(-c2nc3ccccc3s2)o1)C(=O)O
InChIInChI=1S/C18H20N2O3S/c1-2-3-6-14(18(21)22)19-11-12-9-10-15(23-12)17-20-13-7-4-5-8-16(13)24-17/h4-5,7-10,14,19H,2-3,6,11H2,1H3,(H,21,22)
InChIKeyIOFPTSLQKBGJQE-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.29
Rot. Bonds8

About 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid

2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid (PubChem CID 120510258) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid
PubChem CID120510258
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid
SMILESCCCCC(NCc1ccc(-c2nc3ccccc3s2)o1)C(=O)O
InChIInChI=1S/C18H20N2O3S/c1-2-3-6-14(18(21)22)19-11-12-9-10-15(23-12)17-20-13-7-4-5-8-16(13)24-17/h4-5,7-10,14,19H,2-3,6,11H2,1H3,(H,21,22)
InChIKeyIOFPTSLQKBGJQE-UHFFFAOYSA-N
XLogP4.29
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol
CID 43215803
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid
CID 120510242
3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol
CID 111449592
4-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]pentanamide
CID 120559538
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892932
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylbutan-1-amine
CID 62693051
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-propylpyrrolidin-3-amine
CID 146092003
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol
CID 111423035
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
1-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724345
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine
CID 110965982

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid (CID 120510258) is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid is CCCCC(NCc1ccc(-c2nc3ccccc3s2)o1)C(=O)O.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid?
The InChIKey is IOFPTSLQKBGJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-3-6-14(18(21)22)19-11-12-9-10-15(23-12)17-20-13-7-4-5-8-16(13)24-17/h4-5,7-10,14,19H,2-3,6,11H2,1H3,(H,21,22).
What are the key properties of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid?
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid has a molecular weight of 344.44 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid is sourced from PubChem (CID 120510258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).