7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C36H42N4O5S — CID 25016786

IUPAC7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(C(O)CNCCc3cccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)c3)c2s1
InChIInChI=1S/C36H42N4O5S/c41-30-15-14-29(33-32(30)40-35(43)46-33)31(42)23-38-18-16-24-8-7-9-25(20-24)21-37-19-17-28-22-39-34(45-28)36(44,26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1,3-4,7-11,14-15,20,22,27,31,37-38,41-42,44H,2,5-6,12-13,16-19,21,23H2,(H,40,43)/t31?,36-/m0/s1
InChIKeyPVSCBBZMIWYDDO-TVQXPHSOSA-N
MW642.82 g/mol
LogP5.30
Rot. Bonds14

About 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 25016786) has the molecular formula C36H42N4O5S and a molecular weight of 642.82 g/mol. Its IUPAC name is 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID25016786
Molecular FormulaC36H42N4O5S
Molecular Weight642.82 g/mol
Exact Mass642.29
IUPAC Name7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(C(O)CNCCc3cccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)c3)c2s1
InChIInChI=1S/C36H42N4O5S/c41-30-15-14-29(33-32(30)40-35(43)46-33)31(42)23-38-18-16-24-8-7-9-25(20-24)21-37-19-17-28-22-39-34(45-28)36(44,26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1,3-4,7-11,14-15,20,22,27,31,37-38,41-42,44H,2,5-6,12-13,16-19,21,23H2,(H,40,43)/t31?,36-/m0/s1
InChIKeyPVSCBBZMIWYDDO-TVQXPHSOSA-N
XLogP5.30
TPSA143.64 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 55.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 25016786) is 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc(C(O)CNCCc3cccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)c3)c2s1.
What is the InChIKey of 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is PVSCBBZMIWYDDO-TVQXPHSOSA-N. The full InChI is InChI=1S/C36H42N4O5S/c41-30-15-14-29(33-32(30)40-35(43)46-33)31(42)23-38-18-16-24-8-7-9-25(20-24)21-37-19-17-28-22-39-34(45-28)36(44,26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1,3-4,7-11,14-15,20,22,27,31,37-38,41-42,44H,2,5-6,12-13,16-19,21,23H2,(H,40,43)/t31?,36-/m0/s1.
What are the key properties of 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 642.82 g/mol, XLogP of 5.30, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 25016786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).