3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol

C40H31NO3S — CID 87929295

IUPAC3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol
SMILESCc1nc2cc(Oc3c(O)cc4c(ccc5c4ccc4c6ccccc6ccc45)c3CCCCOc3ccccc3)ccc2s1
InChIInChI=1S/C40H31NO3S/c1-25-41-37-23-28(15-21-39(37)45-25)44-40-35(13-7-8-22-43-27-10-3-2-4-11-27)34-20-18-32-31-16-14-26-9-5-6-12-29(26)30(31)17-19-33(32)36(34)24-38(40)42/h2-6,9-12,14-21,23-24,42H,7-8,13,22H2,1H3
InChIKeyUWSASMPXYDJADV-UHFFFAOYSA-N
MW605.76 g/mol
LogP11.12
Rot. Bonds8

About 3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol

3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol (PubChem CID 87929295) has the molecular formula C40H31NO3S and a molecular weight of 605.76 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol.

Molecular Properties

Compound Name3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol
PubChem CID87929295
Molecular FormulaC40H31NO3S
Molecular Weight605.76 g/mol
Exact Mass605.20
IUPAC Name3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol
SMILESCc1nc2cc(Oc3c(O)cc4c(ccc5c4ccc4c6ccccc6ccc45)c3CCCCOc3ccccc3)ccc2s1
InChIInChI=1S/C40H31NO3S/c1-25-41-37-23-28(15-21-39(37)45-25)44-40-35(13-7-8-22-43-27-10-3-2-4-11-27)34-20-18-32-31-16-14-26-9-5-6-12-29(26)30(31)17-19-33(32)36(34)24-38(40)42/h2-6,9-12,14-21,23-24,42H,7-8,13,22H2,1H3
InChIKeyUWSASMPXYDJADV-UHFFFAOYSA-N
XLogP11.12
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol 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 3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol?
The IUPAC name of 3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol (CID 87929295) is 3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol.
What is the SMILES notation for 3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol?
The canonical SMILES for 3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol is Cc1nc2cc(Oc3c(O)cc4c(ccc5c4ccc4c6ccccc6ccc45)c3CCCCOc3ccccc3)ccc2s1.
What is the InChIKey of 3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol?
The InChIKey is UWSASMPXYDJADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31NO3S/c1-25-41-37-23-28(15-21-39(37)45-25)44-40-35(13-7-8-22-43-27-10-3-2-4-11-27)34-20-18-32-31-16-14-26-9-5-6-12-29(26)30(31)17-19-33(32)36(34)24-38(40)42/h2-6,9-12,14-21,23-24,42H,7-8,13,22H2,1H3.
What are the key properties of 3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol?
3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol has a molecular weight of 605.76 g/mol, XLogP of 11.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-4-(4-phenoxybutyl)picen-2-ol is sourced from PubChem (CID 87929295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).