formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

C22H26N2O5S — CID 11633370

IUPACformic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=CO.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc4c(c3)CCCC4)c2s1
InChIInChI=1S/C21H24N2O3S.CH2O2/c24-17-8-7-16(20-19(17)23-21(26)27-20)18(25)12-22-10-9-13-5-6-14-3-1-2-4-15(14)11-13;2-1-3/h5-8,11,18,22,24-25H,1-4,9-10,12H2,(H,23,26);1H,(H,2,3)/t18-;/m0./s1
InChIKeyZEXCGJJNMGJWDF-FERBBOLQSA-N
MW430.53 g/mol
LogP2.74
Rot. Bonds6

About formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 11633370) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Nameformic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID11633370
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nameformic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=CO.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc4c(c3)CCCC4)c2s1
InChIInChI=1S/C21H24N2O3S.CH2O2/c24-17-8-7-16(20-19(17)23-21(26)27-20)18(25)12-22-10-9-13-5-6-14-3-1-2-4-15(14)11-13;2-1-3/h5-8,11,18,22,24-25H,1-4,9-10,12H2,(H,23,26);1H,(H,2,3)/t18-;/m0./s1
InChIKeyZEXCGJJNMGJWDF-FERBBOLQSA-N
XLogP2.74
TPSA122.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 71168725
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 67165831
4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 67165975
4-hydroxy-7-[1-hydroxy-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 67166257
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 24900871
7-[2-[2-[3-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67166865
7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid
CID 68807424
7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 24900751
7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 67165511
4-hydroxy-7-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 11279868
4-hydroxy-7-[(1S)-1-hydroxy-3-(methylamino)propyl]-3H-1,3-benzothiazol-2-one
CID 118642965
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 69079980

Frequently Asked Questions

What is the IUPAC name of formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 11633370) is formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is O=CO.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc4c(c3)CCCC4)c2s1.
What is the InChIKey of formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is ZEXCGJJNMGJWDF-FERBBOLQSA-N. The full InChI is InChI=1S/C21H24N2O3S.CH2O2/c24-17-8-7-16(20-19(17)23-21(26)27-20)18(25)12-22-10-9-13-5-6-14-3-1-2-4-15(14)11-13;2-1-3/h5-8,11,18,22,24-25H,1-4,9-10,12H2,(H,23,26);1H,(H,2,3)/t18-;/m0./s1.
What are the key properties of formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 430.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-hydroxy-7-[(1R)-1-hydroxy-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 11633370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).