2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid

C10H8FNO2S2 — CID 104570551

IUPAC2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2ccc(F)cc2s1
InChIInChI=1S/C10H8FNO2S2/c11-6-1-2-7-8(3-6)16-9(12-7)4-15-5-10(13)14/h1-3H,4-5H2,(H,13,14)
InChIKeyDHZGHKXJPISKPK-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.75
Rot. Bonds4

About 2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid

2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid (PubChem CID 104570551) has the molecular formula C10H8FNO2S2 and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
PubChem CID104570551
Molecular FormulaC10H8FNO2S2
Molecular Weight257.31 g/mol
Exact Mass257.00
IUPAC Name2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2ccc(F)cc2s1
InChIInChI=1S/C10H8FNO2S2/c11-6-1-2-7-8(3-6)16-9(12-7)4-15-5-10(13)14/h1-3H,4-5H2,(H,13,14)
InChIKeyDHZGHKXJPISKPK-UHFFFAOYSA-N
XLogP2.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
CID 104570542
2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid
CID 79148014
2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875376
2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 963436
2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740445
2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole
CID 50850071
3-(6-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106695
4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193008
3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 79147705
ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42982352
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 9439212
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid (CID 104570551) is 2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1nc2ccc(F)cc2s1.
What is the InChIKey of 2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid?
The InChIKey is DHZGHKXJPISKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2S2/c11-6-1-2-7-8(3-6)16-9(12-7)4-15-5-10(13)14/h1-3H,4-5H2,(H,13,14).
What are the key properties of 2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid?
2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid has a molecular weight of 257.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 104570551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).