7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C34H36N2O4S — CID 68807487

IUPAC7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(C(O)CN(CCc3ccc(OCCCCc4ccccc4)cc3)Cc3ccccc3)c2s1
InChIInChI=1S/C34H36N2O4S/c37-30-19-18-29(33-32(30)35-34(39)41-33)31(38)24-36(23-27-12-5-2-6-13-27)21-20-26-14-16-28(17-15-26)40-22-8-7-11-25-9-3-1-4-10-25/h1-6,9-10,12-19,31,37-38H,7-8,11,20-24H2,(H,35,39)
InChIKeyCASNCTLADLBYAU-UHFFFAOYSA-N
MW568.74 g/mol
LogP6.48
Rot. Bonds14

About 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 68807487) has the molecular formula C34H36N2O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID68807487
Molecular FormulaC34H36N2O4S
Molecular Weight568.74 g/mol
Exact Mass568.24
IUPAC Name7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(C(O)CN(CCc3ccc(OCCCCc4ccccc4)cc3)Cc3ccccc3)c2s1
InChIInChI=1S/C34H36N2O4S/c37-30-19-18-29(33-32(30)35-34(39)41-33)31(38)24-36(23-27-12-5-2-6-13-27)21-20-26-14-16-28(17-15-26)40-22-8-7-11-25-9-3-1-4-10-25/h1-6,9-10,12-19,31,37-38H,7-8,11,20-24H2,(H,35,39)
InChIKeyCASNCTLADLBYAU-UHFFFAOYSA-N
XLogP6.48
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 68807487) is 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc(C(O)CN(CCc3ccc(OCCCCc4ccccc4)cc3)Cc3ccccc3)c2s1.
What is the InChIKey of 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is CASNCTLADLBYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4S/c37-30-19-18-29(33-32(30)35-34(39)41-33)31(38)24-36(23-27-12-5-2-6-13-27)21-20-26-14-16-28(17-15-26)40-22-8-7-11-25-9-3-1-4-10-25/h1-6,9-10,12-19,31,37-38H,7-8,11,20-24H2,(H,35,39).
What are the key properties of 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 568.74 g/mol, XLogP of 6.48, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 68807487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).