7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C25H33N3O4S — CID 69158963

IUPAC7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(C(O)(O)CNCCc3cccc(CCNC4CCCCC4)c3)c2s1
InChIInChI=1S/C25H33N3O4S/c29-21-10-9-20(23-22(21)28-24(30)33-23)25(31,32)16-26-13-11-17-5-4-6-18(15-17)12-14-27-19-7-2-1-3-8-19/h4-6,9-10,15,19,26-27,29,31-32H,1-3,7-8,11-14,16H2,(H,28,30)
InChIKeyODMBGHLIOAQBEW-UHFFFAOYSA-N
MW471.62 g/mol
LogP2.73
Rot. Bonds10

About 7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 69158963) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID69158963
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(C(O)(O)CNCCc3cccc(CCNC4CCCCC4)c3)c2s1
InChIInChI=1S/C25H33N3O4S/c29-21-10-9-20(23-22(21)28-24(30)33-23)25(31,32)16-26-13-11-17-5-4-6-18(15-17)12-14-27-19-7-2-1-3-8-19/h4-6,9-10,15,19,26-27,29,31-32H,1-3,7-8,11-14,16H2,(H,28,30)
InChIKeyODMBGHLIOAQBEW-UHFFFAOYSA-N
XLogP2.73
TPSA117.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 69158963) is 7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc(C(O)(O)CNCCc3cccc(CCNC4CCCCC4)c3)c2s1.
What is the InChIKey of 7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is ODMBGHLIOAQBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c29-21-10-9-20(23-22(21)28-24(30)33-23)25(31,32)16-26-13-11-17-5-4-6-18(15-17)12-14-27-19-7-2-1-3-8-19/h4-6,9-10,15,19,26-27,29,31-32H,1-3,7-8,11-14,16H2,(H,28,30).
What are the key properties of 7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 471.62 g/mol, XLogP of 2.73, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 69158963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).