1,3-benzothiazol-6-yl (Z)-octadec-9-enoate

C25H37NO2S — CID 174507502

IUPAC1,3-benzothiazol-6-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2ncsc2c1
InChIInChI=1S/C25H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(27)28-22-18-19-23-24(20-22)29-21-26-23/h9-10,18-21H,2-8,11-17H2,1H3/b10-9-
InChIKeyMBPNKWXWHUINJO-KTKRTIGZSA-N
MW415.64 g/mol
LogP8.24
Rot. Bonds16

About 1,3-benzothiazol-6-yl (Z)-octadec-9-enoate

1,3-benzothiazol-6-yl (Z)-octadec-9-enoate (PubChem CID 174507502) has the molecular formula C25H37NO2S and a molecular weight of 415.64 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl (Z)-octadec-9-enoate
PubChem CID174507502
Molecular FormulaC25H37NO2S
Molecular Weight415.64 g/mol
Exact Mass415.25
IUPAC Name1,3-benzothiazol-6-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2ncsc2c1
InChIInChI=1S/C25H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(27)28-22-18-19-23-24(20-22)29-21-26-23/h9-10,18-21H,2-8,11-17H2,1H3/b10-9-
InChIKeyMBPNKWXWHUINJO-KTKRTIGZSA-N
XLogP8.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.64
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
CID 69424372
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3,4-dimethylphenyl) octanoate
CID 91711444
(4-oxo-3,1-benzoxazin-6-yl) pentadecanoate
CID 139648422
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl (Z)-octadec-9-enoate?
The IUPAC name of 1,3-benzothiazol-6-yl (Z)-octadec-9-enoate (CID 174507502) is 1,3-benzothiazol-6-yl (Z)-octadec-9-enoate.
What is the SMILES notation for 1,3-benzothiazol-6-yl (Z)-octadec-9-enoate?
The canonical SMILES for 1,3-benzothiazol-6-yl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2ncsc2c1.
What is the InChIKey of 1,3-benzothiazol-6-yl (Z)-octadec-9-enoate?
The InChIKey is MBPNKWXWHUINJO-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(27)28-22-18-19-23-24(20-22)29-21-26-23/h9-10,18-21H,2-8,11-17H2,1H3/b10-9-.
What are the key properties of 1,3-benzothiazol-6-yl (Z)-octadec-9-enoate?
1,3-benzothiazol-6-yl (Z)-octadec-9-enoate has a molecular weight of 415.64 g/mol, XLogP of 8.24, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl (Z)-octadec-9-enoate is sourced from PubChem (CID 174507502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).