5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride

C12H11Cl2NOS2 — CID 71327130

IUPAC5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride
SMILESO=C(Cl)CCCCSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H11Cl2NOS2/c13-8-4-5-10-9(7-8)15-12(18-10)17-6-2-1-3-11(14)16/h4-5,7H,1-3,6H2
InChIKeyIIGKXILVVJCVKO-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.98
Rot. Bonds6

About 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride

5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride (PubChem CID 71327130) has the molecular formula C12H11Cl2NOS2 and a molecular weight of 320.27 g/mol. Its IUPAC name is 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride.

Molecular Properties

Compound Name5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride
PubChem CID71327130
Molecular FormulaC12H11Cl2NOS2
Molecular Weight320.27 g/mol
Exact Mass318.97
IUPAC Name5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride
SMILESO=C(Cl)CCCCSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H11Cl2NOS2/c13-8-4-5-10-9(7-8)15-12(18-10)17-6-2-1-3-11(14)16/h4-5,7H,1-3,6H2
InChIKeyIIGKXILVVJCVKO-UHFFFAOYSA-N
XLogP4.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
CID 71848811
2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole
CID 20685292
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 4920912
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole
CID 118733129
N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3940496
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 3923725
1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 23770086
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3995818

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride?
The IUPAC name of 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride (CID 71327130) is 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride.
What is the SMILES notation for 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride?
The canonical SMILES for 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride is O=C(Cl)CCCCSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride?
The InChIKey is IIGKXILVVJCVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NOS2/c13-8-4-5-10-9(7-8)15-12(18-10)17-6-2-1-3-11(14)16/h4-5,7H,1-3,6H2.
What are the key properties of 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride?
5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride has a molecular weight of 320.27 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride is sourced from PubChem (CID 71327130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).