[(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate

C23H26N2O4S2 — CID 118099513

IUPAC[(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate
SMILESCCCCC(CC)C(=O)/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2s1
InChIInChI=1S/C23H26N2O4S2/c1-4-6-9-17(5-2)22(26)21(23-24-19-10-7-8-11-20(19)30-23)25-29-31(27,28)18-14-12-16(3)13-15-18/h7-8,10-15,17H,4-6,9H2,1-3H3/b25-21+
InChIKeyJMTDCFFRKSUGGI-NJNXFGOHSA-N
MW458.61 g/mol
LogP5.50
Rot. Bonds10

About [(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate

[(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate (PubChem CID 118099513) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is [(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate
PubChem CID118099513
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Name[(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate
SMILESCCCCC(CC)C(=O)/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2s1
InChIInChI=1S/C23H26N2O4S2/c1-4-6-9-17(5-2)22(26)21(23-24-19-10-7-8-11-20(19)30-23)25-29-31(27,28)18-14-12-16(3)13-15-18/h7-8,10-15,17H,4-6,9H2,1-3H3/b25-21+
InChIKeyJMTDCFFRKSUGGI-NJNXFGOHSA-N
XLogP5.50
TPSA85.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
CID 43125597
methyl 4-methylbenzenesulfonate;2-(3-methylsulfanylpent-2-en-2-yl)-1,3-benzothiazole
CID 158932115
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
[(E)-[1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 121324453
1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate
CID 54243947
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium;4-methylbenzenesulfonic acid
CID 126960830
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
[(1-benzo[f][1,3]benzoxazol-2-yl-3,3-dimethyl-2-oxobutylidene)amino] 4-methylbenzenesulfonate
CID 123730408

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate (CID 118099513) is [(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate is CCCCC(CC)C(=O)/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2s1.
What is the InChIKey of [(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is JMTDCFFRKSUGGI-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-4-6-9-17(5-2)22(26)21(23-24-19-10-7-8-11-20(19)30-23)25-29-31(27,28)18-14-12-16(3)13-15-18/h7-8,10-15,17H,4-6,9H2,1-3H3/b25-21+.
What are the key properties of [(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate?
[(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 458.61 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(1,3-benzothiazol-2-yl)-3-ethyl-2-oxoheptylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 118099513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).