2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid

C10H8ClNO2S2 — CID 104570542

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H8ClNO2S2/c11-6-1-2-8-7(3-6)12-9(16-8)4-15-5-10(13)14/h1-3H,4-5H2,(H,13,14)
InChIKeyFGPMBLDTMMCYRF-UHFFFAOYSA-N
MW273.77 g/mol
LogP3.27
Rot. Bonds4

About 2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid

2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid (PubChem CID 104570542) has the molecular formula C10H8ClNO2S2 and a molecular weight of 273.77 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
PubChem CID104570542
Molecular FormulaC10H8ClNO2S2
Molecular Weight273.77 g/mol
Exact Mass272.97
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H8ClNO2S2/c11-6-1-2-8-7(3-6)12-9(16-8)4-15-5-10(13)14/h1-3H,4-5H2,(H,13,14)
InChIKeyFGPMBLDTMMCYRF-UHFFFAOYSA-N
XLogP3.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
CID 104570551
2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid
CID 43470941
methyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
CID 79475132
3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 18427339
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
CID 43470944
methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 82667356
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-amine
CID 64671247
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide
CID 55896242
2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 174463087
5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
CID 164753506
1-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 66002968

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid (CID 104570542) is 2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid?
The InChIKey is FGPMBLDTMMCYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S2/c11-6-1-2-8-7(3-6)12-9(16-8)4-15-5-10(13)14/h1-3H,4-5H2,(H,13,14).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid?
2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid has a molecular weight of 273.77 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 104570542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).