1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol

C16H18N2O3S — CID 111423035

IUPAC1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C16H18N2O3S/c1-20-10-11(19)8-17-9-12-6-7-14(21-12)16-18-13-4-2-3-5-15(13)22-16/h2-7,11,17,19H,8-10H2,1H3
InChIKeyPEZXBNIQFHVZSO-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.65
Rot. Bonds7

About 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol (PubChem CID 111423035) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol
PubChem CID111423035
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C16H18N2O3S/c1-20-10-11(19)8-17-9-12-6-7-14(21-12)16-18-13-4-2-3-5-15(13)22-16/h2-7,11,17,19H,8-10H2,1H3
InChIKeyPEZXBNIQFHVZSO-UHFFFAOYSA-N
XLogP2.65
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(1-methylpiperidin-4-yl)methanamine
CID 119122823
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-(2-methoxyethyl)-2-methylguanidine
CID 110941174
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]prop-2-en-1-amine
CID 43215838
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol
CID 43215803
3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol
CID 111449592
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 18274142
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]methyl]-3-tert-butyl-2-methylguanidine
CID 110965982
1-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propan-2-amine
CID 170891330

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol (CID 111423035) is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol is COCC(O)CNCc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol?
The InChIKey is PEZXBNIQFHVZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-20-10-11(19)8-17-9-12-6-7-14(21-12)16-18-13-4-2-3-5-15(13)22-16/h2-7,11,17,19H,8-10H2,1H3.
What are the key properties of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol?
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol has a molecular weight of 318.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 111423035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).