4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

C27H31N3O3S — CID 24900426

IUPAC4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1
InChIInChI=1S/C27H31N3O3S/c31-23-12-11-22(26-25(23)30-27(33)34-26)24(32)18-29-15-13-20-8-4-9-21(16-20)17-28-14-5-10-19-6-2-1-3-7-19/h1-4,6-9,11-12,16,24,28-29,31-32H,5,10,13-15,17-18H2,(H,30,33)/t24-/m0/s1
InChIKeyGVJALQHQZPOADA-DEOSSOPVSA-N
MW477.63 g/mol
LogP3.88
Rot. Bonds12

About 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 24900426) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID24900426
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1
InChIInChI=1S/C27H31N3O3S/c31-23-12-11-22(26-25(23)30-27(33)34-26)24(32)18-29-15-13-20-8-4-9-21(16-20)17-28-14-5-10-19-6-2-1-3-7-19/h1-4,6-9,11-12,16,24,28-29,31-32H,5,10,13-15,17-18H2,(H,30,33)/t24-/m0/s1
InChIKeyGVJALQHQZPOADA-DEOSSOPVSA-N
XLogP3.88
TPSA97.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 24900426) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1.
What is the InChIKey of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is GVJALQHQZPOADA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N3O3S/c31-23-12-11-22(26-25(23)30-27(33)34-26)24(32)18-29-15-13-20-8-4-9-21(16-20)17-28-14-5-10-19-6-2-1-3-7-19/h1-4,6-9,11-12,16,24,28-29,31-32H,5,10,13-15,17-18H2,(H,30,33)/t24-/m0/s1.
What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 477.63 g/mol, XLogP of 3.88, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 24900426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).