[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene

C29H32ClNO2S — CID 123243427

IUPAC[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene
SMILESCCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)c1ccc(Cl)cc1
InChIInChI=1S/C19H19NO2S.C10H13Cl/c1-4-19(2,3)18(21)22-15-11-7-5-9-13(15)17-20-14-10-6-8-12-16(14)23-17;1-3-8(2)9-4-6-10(11)7-5-9/h5-12H,4H2,1-3H3;4-8H,3H2,1-2H3
InChIKeyHYSSJZDZQOXATE-UHFFFAOYSA-N
MW494.10 g/mol
LogP9.16
Rot. Bonds6

About [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene

[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene (PubChem CID 123243427) has the molecular formula C29H32ClNO2S and a molecular weight of 494.10 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene
PubChem CID123243427
Molecular FormulaC29H32ClNO2S
Molecular Weight494.10 g/mol
Exact Mass493.18
IUPAC Name[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene
SMILESCCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)c1ccc(Cl)cc1
InChIInChI=1S/C19H19NO2S.C10H13Cl/c1-4-19(2,3)18(21)22-15-11-7-5-9-13(15)17-20-14-10-6-8-12-16(14)23-17;1-3-8(2)9-4-6-10(11)7-5-9/h5-12H,4H2,1-3H3;4-8H,3H2,1-2H3
InChIKeyHYSSJZDZQOXATE-UHFFFAOYSA-N
XLogP9.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.10
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Benzothiazolyl)coumarin
CID 395989
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-yloxyphenyl)but-3-enoic acid
CID 5787584
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-ethoxyphenyl)but-3-enoic acid
CID 6064552
3-(1,3-benzothiazol-2-yl)-6-methyl-2H-chromen-2-one
CID 3611079
3-(1,3-benzothiazol-2-yl)-8-(prop-2-en-1-yl)-2H-chromen-2-one
CID 4132232
3-(1,3-benzothiazol-2-yl)-6-chloro-2H-chromen-2-one
CID 748818
Tetraethylammonium tribromo(2-(2-acetoxystyryl)benzothiazole)platinate(II)
CID 6443937
[3-Fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
CID 135066864
[3-Chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate
CID 135067429
[2-(5-Fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate
CID 135067857
[2-(5-Chloro-1,3-benzothiazol-2-yl)-3-fluorophenyl] acetate
CID 135067865
[2-(5-Fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate
CID 135068071

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene (CID 123243427) is [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene is CCC(C)(C)C(=O)Oc1ccccc1-c1nc2ccccc2s1.CCC(C)c1ccc(Cl)cc1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene?
The InChIKey is HYSSJZDZQOXATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S.C10H13Cl/c1-4-19(2,3)18(21)22-15-11-7-5-9-13(15)17-20-14-10-6-8-12-16(14)23-17;1-3-8(2)9-4-6-10(11)7-5-9/h5-12H,4H2,1-3H3;4-8H,3H2,1-2H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene?
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene has a molecular weight of 494.10 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate;1-butan-2-yl-4-chlorobenzene is sourced from PubChem (CID 123243427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).