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

C26H29N3O4S — CID 24900689

IUPAC4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[(2-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCOc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIInChI=1S/C26H29N3O4S/c1-33-23-8-3-2-7-19(23)15-28-14-18-6-4-5-17(13-18)11-12-27-16-22(31)20-9-10-21(30)24-25(20)34-26(32)29-24/h2-10,13,22,27-28,30-31H,11-12,14-16H2,1H3,(H,29,32)/t22-/m0/s1
InChIKeyVKCKAMBPNXKGHL-QFIPXVFZSA-N
MW479.60 g/mol
LogP3.46
Rot. Bonds11

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

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[(2-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 24900689) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[(2-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[(2-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID24900689
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[(2-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCOc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIInChI=1S/C26H29N3O4S/c1-33-23-8-3-2-7-19(23)15-28-14-18-6-4-5-17(13-18)11-12-27-16-22(31)20-9-10-21(30)24-25(20)34-26(32)29-24/h2-10,13,22,27-28,30-31H,11-12,14-16H2,1H3,(H,29,32)/t22-/m0/s1
InChIKeyVKCKAMBPNXKGHL-QFIPXVFZSA-N
XLogP3.46
TPSA106.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.46
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-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[(2-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 24900689) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[(2-methoxyphenyl)methylamino]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-[[(2-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[(2-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is COc1ccccc1CNCc1cccc(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-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is VKCKAMBPNXKGHL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-33-23-8-3-2-7-19(23)15-28-14-18-6-4-5-17(13-18)11-12-27-16-22(31)20-9-10-21(30)24-25(20)34-26(32)29-24/h2-10,13,22,27-28,30-31H,11-12,14-16H2,1H3,(H,29,32)/t22-/m0/s1.
What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[(2-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[(2-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 479.60 g/mol, XLogP of 3.46, 11 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-methoxyphenyl)methylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 24900689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).