(1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol

C18H20N2O2S — CID 95628605

IUPAC(1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol
SMILESCOc1cccc([C@H](O)CN(C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C18H20N2O2S/c1-20(11-16(21)13-6-5-7-14(10-13)22-2)12-18-19-15-8-3-4-9-17(15)23-18/h3-10,16,21H,11-12H2,1-2H3/t16-/m1/s1
InChIKeySMFPVJXPJDRGJV-MRXNPFEDSA-N
MW328.44 g/mol
LogP3.47
Rot. Bonds6

About (1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol

(1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol (PubChem CID 95628605) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is (1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol
PubChem CID95628605
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name(1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol
SMILESCOc1cccc([C@H](O)CN(C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C18H20N2O2S/c1-20(11-16(21)13-6-5-7-14(10-13)22-2)12-18-19-15-8-3-4-9-17(15)23-18/h3-10,16,21H,11-12H2,1-2H3/t16-/m1/s1
InChIKeySMFPVJXPJDRGJV-MRXNPFEDSA-N
XLogP3.47
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 110897730
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(2,5-difluorophenyl)ethanol
CID 110897729
1-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]-3-methoxypropan-2-ol
CID 79006411
1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 74626402
1-(3-methoxyphenyl)-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]ethanol
CID 111512470
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 26645014
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile
CID 81137106
methyl 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]propanoate
CID 78966550
1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol
CID 79825717
4-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]methyl]-N-methylbenzamide
CID 111379069

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol?
The IUPAC name of (1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol (CID 95628605) is (1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol.
What is the SMILES notation for (1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol?
The canonical SMILES for (1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol is COc1cccc([C@H](O)CN(C)Cc2nc3ccccc3s2)c1.
What is the InChIKey of (1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol?
The InChIKey is SMFPVJXPJDRGJV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-20(11-16(21)13-6-5-7-14(10-13)22-2)12-18-19-15-8-3-4-9-17(15)23-18/h3-10,16,21H,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol?
(1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol has a molecular weight of 328.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol is sourced from PubChem (CID 95628605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).