3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate

C12H12ClNO2S2 — CID 156786686

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
SMILESO=C(CCl)OCCCSc1nc2ccccc2s1
InChIInChI=1S/C12H12ClNO2S2/c13-8-11(15)16-6-3-7-17-12-14-9-4-1-2-5-10(9)18-12/h1-2,4-5H,3,6-8H2
InChIKeySEJPHKFATYCLIC-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.56
Rot. Bonds6

About 3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate

3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate (PubChem CID 156786686) has the molecular formula C12H12ClNO2S2 and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
PubChem CID156786686
Molecular FormulaC12H12ClNO2S2
Molecular Weight301.82 g/mol
Exact Mass301.00
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
SMILESO=C(CCl)OCCCSc1nc2ccccc2s1
InChIInChI=1S/C12H12ClNO2S2/c13-8-11(15)16-6-3-7-17-12-14-9-4-1-2-5-10(9)18-12/h1-2,4-5H,3,6-8H2
InChIKeySEJPHKFATYCLIC-UHFFFAOYSA-N
XLogP3.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
CID 2731993
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
CID 59245507
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500311
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
(4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191484
2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate
CID 7040361
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate (CID 156786686) is 3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate is O=C(CCl)OCCCSc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate?
The InChIKey is SEJPHKFATYCLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S2/c13-8-11(15)16-6-3-7-17-12-14-9-4-1-2-5-10(9)18-12/h1-2,4-5H,3,6-8H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate?
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate has a molecular weight of 301.82 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate is sourced from PubChem (CID 156786686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).