4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate

C19H15NO2S2 — CID 4026532

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC#CCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H15NO2S2/c1-14-8-10-15(11-9-14)18(21)22-12-4-5-13-23-19-20-16-6-2-3-7-17(16)24-19/h2-3,6-11H,12-13H2,1H3
InChIKeyUTZXZDFGVJUDCI-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.56
Rot. Bonds4

About 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate

4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate (PubChem CID 4026532) has the molecular formula C19H15NO2S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate
PubChem CID4026532
Molecular FormulaC19H15NO2S2
Molecular Weight353.47 g/mol
Exact Mass353.05
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC#CCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H15NO2S2/c1-14-8-10-15(11-9-14)18(21)22-12-4-5-13-23-19-20-16-6-2-3-7-17(16)24-19/h2-3,6-11H,12-13H2,1H3
InChIKeyUTZXZDFGVJUDCI-UHFFFAOYSA-N
XLogP4.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate
CID 2252904
[(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate
CID 28886287
prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate
CID 95909315
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate
CID 4566380
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513187
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide
CID 90574743

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate (CID 4026532) is 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate is Cc1ccc(C(=O)OCC#CCSc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate?
The InChIKey is UTZXZDFGVJUDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S2/c1-14-8-10-15(11-9-14)18(21)22-12-4-5-13-23-19-20-16-6-2-3-7-17(16)24-19/h2-3,6-11H,12-13H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate?
4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate has a molecular weight of 353.47 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate is sourced from PubChem (CID 4026532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).