bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride

C22H29ClN2O5S2 — CID 66632745

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride
SMILESCCOC(CC)S(=O)(=O)CCNCCc1ccc(O)c2[nH]c(=O)sc12.Cl.c1cc2cc-2c1
InChIInChI=1S/C16H24N2O5S2.C6H4.ClH/c1-3-13(23-4-2)25(21,22)10-9-17-8-7-11-5-6-12(19)14-15(11)24-16(20)18-14;1-2-5-4-6(5)3-1;/h5-6,13,17,19H,3-4,7-10H2,1-2H3,(H,18,20);1-4H;1H
InChIKeyNFLKRKPQXFGPER-UHFFFAOYSA-N
MW501.07 g/mol
LogP3.70
Rot. Bonds10

About bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride

bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 66632745) has the molecular formula C22H29ClN2O5S2 and a molecular weight of 501.07 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride
PubChem CID66632745
Molecular FormulaC22H29ClN2O5S2
Molecular Weight501.07 g/mol
Exact Mass500.12
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride
SMILESCCOC(CC)S(=O)(=O)CCNCCc1ccc(O)c2[nH]c(=O)sc12.Cl.c1cc2cc-2c1
InChIInChI=1S/C16H24N2O5S2.C6H4.ClH/c1-3-13(23-4-2)25(21,22)10-9-17-8-7-11-5-6-12(19)14-15(11)24-16(20)18-14;1-2-5-4-6(5)3-1;/h5-6,13,17,19H,3-4,7-10H2,1-2H3,(H,18,20);1-4H;1H
InChIKeyNFLKRKPQXFGPER-UHFFFAOYSA-N
XLogP3.70
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.07
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride with MolForge

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Related Compounds

Sibenadet
CID 183812
AR-C-89855
CID 10206844
(R)-4-hydroxy-7-(1-hydroxy-2-(2-methyl-1-phenylpropan-2-ylamino)ethyl)benzo[d]thiazol-2(3H)-one
CID 11617407
7-((R)-2-((1S,2S)-2-(benzyloxy)cyclopentylamino)-1-hydroxyethyl)-4-hydroxybenzo[d]thiazol-2(3H)-one
CID 11647002
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethoxy]propylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049026
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[3-(2-phenylethoxy)propylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049028
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxy)propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049087
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049088
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethylamino)propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049090
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide
CID 19082200
7-((R)-2-((1R,2R)-2-(benzyloxy)cyclopentylamino)-1-hydroxyethyl)-4-hydroxybenzo[d]thiazol-2(3H)-one
CID 49864395
7-[(1R)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfonyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 56673674

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride (CID 66632745) is bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride is CCOC(CC)S(=O)(=O)CCNCCc1ccc(O)c2[nH]c(=O)sc12.Cl.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is NFLKRKPQXFGPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S2.C6H4.ClH/c1-3-13(23-4-2)25(21,22)10-9-17-8-7-11-5-6-12(19)14-15(11)24-16(20)18-14;1-2-5-4-6(5)3-1;/h5-6,13,17,19H,3-4,7-10H2,1-2H3,(H,18,20);1-4H;1H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride?
bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 501.07 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;7-[2-[2-(1-ethoxypropylsulfonyl)ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 66632745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).