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

C27H29N3O4S — CID 149461309

IUPAC4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one
SMILESCOc1ccccc1CCNCc1ccc(CCNCC(=O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C27H29N3O4S/c1-34-24-5-3-2-4-20(24)13-15-28-16-19-8-6-18(7-9-19)12-14-29-17-23(32)21-10-11-22(31)25-26(21)35-27(33)30-25/h2-11,28-29,31H,12-17H2,1H3,(H,30,33)
InChIKeyYZOJKSWCXCARSU-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.65
Rot. Bonds12

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

4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one (PubChem CID 149461309) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one
PubChem CID149461309
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one
SMILESCOc1ccccc1CCNCc1ccc(CCNCC(=O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C27H29N3O4S/c1-34-24-5-3-2-4-20(24)13-15-28-16-19-8-6-18(7-9-19)12-14-29-17-23(32)21-10-11-22(31)25-26(21)35-27(33)30-25/h2-11,28-29,31H,12-17H2,1H3,(H,30,33)
InChIKeyYZOJKSWCXCARSU-UHFFFAOYSA-N
XLogP3.65
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.65
H-Bond Donors ≤ 54
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-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one (CID 149461309) is 4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one is COc1ccccc1CCNCc1ccc(CCNCC(=O)c2ccc(O)c3[nH]c(=O)sc23)cc1.
What is the InChIKey of 4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is YZOJKSWCXCARSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-34-24-5-3-2-4-20(24)13-15-28-16-19-8-6-18(7-9-19)12-14-29-17-23(32)21-10-11-22(31)25-26(21)35-27(33)30-25/h2-11,28-29,31H,12-17H2,1H3,(H,30,33).
What are the key properties of 4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 491.61 g/mol, XLogP of 3.65, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[2-[2-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]acetyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 149461309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).