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

C27H31N3O4S — CID 24900942

IUPAC4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCOc1ccccc1CNCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIInChI=1S/C27H31N3O4S/c1-34-24-8-3-2-7-20(24)16-28-13-11-18-5-4-6-19(15-18)12-14-29-17-23(32)21-9-10-22(31)25-26(21)35-27(33)30-25/h2-10,15,23,28-29,31-32H,11-14,16-17H2,1H3,(H,30,33)/t23-/m0/s1
InChIKeyPLQWTOQXQJAHBY-QHCPKHFHSA-N
MW493.63 g/mol
LogP3.50
Rot. Bonds12

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

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 24900942) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID24900942
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCOc1ccccc1CNCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIInChI=1S/C27H31N3O4S/c1-34-24-8-3-2-7-20(24)16-28-13-11-18-5-4-6-19(15-18)12-14-29-17-23(32)21-9-10-22(31)25-26(21)35-27(33)30-25/h2-10,15,23,28-29,31-32H,11-14,16-17H2,1H3,(H,30,33)/t23-/m0/s1
InChIKeyPLQWTOQXQJAHBY-QHCPKHFHSA-N
XLogP3.50
TPSA106.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 24900942) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is COc1ccccc1CNCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1.
What is the InChIKey of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is PLQWTOQXQJAHBY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-34-24-8-3-2-7-20(24)16-28-13-11-18-5-4-6-19(15-18)12-14-29-17-23(32)21-9-10-22(31)25-26(21)35-27(33)30-25/h2-10,15,23,28-29,31-32H,11-14,16-17H2,1H3,(H,30,33)/t23-/m0/s1.
What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 493.63 g/mol, XLogP of 3.50, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[2-[(2-methoxyphenyl)methylamino]ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 24900942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).