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

C18H12BrNO2S2 — CID 2252904

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate
SMILESO=C(OCC#CCSc1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C18H12BrNO2S2/c19-14-9-7-13(8-10-14)17(21)22-11-3-4-12-23-18-20-15-5-1-2-6-16(15)24-18/h1-2,5-10H,11-12H2
InChIKeyOJYLWQRAMCFBSS-UHFFFAOYSA-N
MW418.34 g/mol
LogP5.01
Rot. Bonds4

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

4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate (PubChem CID 2252904) has the molecular formula C18H12BrNO2S2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate
PubChem CID2252904
Molecular FormulaC18H12BrNO2S2
Molecular Weight418.34 g/mol
Exact Mass416.95
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate
SMILESO=C(OCC#CCSc1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C18H12BrNO2S2/c19-14-9-7-13(8-10-14)17(21)22-11-3-4-12-23-18-20-15-5-1-2-6-16(15)24-18/h1-2,5-10H,11-12H2
InChIKeyOJYLWQRAMCFBSS-UHFFFAOYSA-N
XLogP5.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 55.01
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-methylbenzoate
CID 4026532
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 1159318
4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate
CID 5160454
prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate
CID 95909315
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
[(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate
CID 28886287
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 16539636
1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid
CID 19698753
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate
CID 3762503

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate (CID 2252904) is 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate is O=C(OCC#CCSc1nc2ccccc2s1)c1ccc(Br)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate?
The InChIKey is OJYLWQRAMCFBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO2S2/c19-14-9-7-13(8-10-14)17(21)22-11-3-4-12-23-18-20-15-5-1-2-6-16(15)24-18/h1-2,5-10H,11-12H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate?
4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-bromobenzoate has a molecular weight of 418.34 g/mol, XLogP of 5.01, 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-bromobenzoate is sourced from PubChem (CID 2252904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).