[4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate

C26H31NO3S — CID 139640932

IUPAC[4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate
SMILESCCCCCCCCc1ccc2nc(-c3ccc(OC(=O)C4CCCO4)cc3)sc2c1
InChIInChI=1S/C26H31NO3S/c1-2-3-4-5-6-7-9-19-11-16-22-24(18-19)31-25(27-22)20-12-14-21(15-13-20)30-26(28)23-10-8-17-29-23/h11-16,18,23H,2-10,17H2,1H3
InChIKeyMHYUKSPZHFNMOD-UHFFFAOYSA-N
MW437.61 g/mol
LogP6.95
Rot. Bonds10

About [4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate

[4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate (PubChem CID 139640932) has the molecular formula C26H31NO3S and a molecular weight of 437.61 g/mol. Its IUPAC name is [4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate
PubChem CID139640932
Molecular FormulaC26H31NO3S
Molecular Weight437.61 g/mol
Exact Mass437.20
IUPAC Name[4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate
SMILESCCCCCCCCc1ccc2nc(-c3ccc(OC(=O)C4CCCO4)cc3)sc2c1
InChIInChI=1S/C26H31NO3S/c1-2-3-4-5-6-7-9-19-11-16-22-24(18-19)31-25(27-22)20-12-14-21(15-13-20)30-26(28)23-10-8-17-29-23/h11-16,18,23H,2-10,17H2,1H3
InChIKeyMHYUKSPZHFNMOD-UHFFFAOYSA-N
XLogP6.95
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate
CID 57267932
[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
CID 59933315
2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole
CID 58835374
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
CID 54484152
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076
[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
CID 19083607
[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19039019
(4S)-2-[6-[3-(4-acetyloxyphenyl)propyl]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 90436188
[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate
CID 23354791

Frequently Asked Questions

What is the IUPAC name of [4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate?
The IUPAC name of [4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate (CID 139640932) is [4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate.
What is the SMILES notation for [4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate?
The canonical SMILES for [4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate is CCCCCCCCc1ccc2nc(-c3ccc(OC(=O)C4CCCO4)cc3)sc2c1.
What is the InChIKey of [4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate?
The InChIKey is MHYUKSPZHFNMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3S/c1-2-3-4-5-6-7-9-19-11-16-22-24(18-19)31-25(27-22)20-12-14-21(15-13-20)30-26(28)23-10-8-17-29-23/h11-16,18,23H,2-10,17H2,1H3.
What are the key properties of [4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate?
[4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate has a molecular weight of 437.61 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-octyl-1,3-benzothiazol-2-yl)phenyl] oxolane-2-carboxylate is sourced from PubChem (CID 139640932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).