3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid

C16H12FNO4S2 — CID 159570268

IUPAC3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid
SMILESO=C(Cc1nc2ccccc2s1)C(c1ccccc1F)S(=O)(=O)O
InChIInChI=1S/C16H12FNO4S2/c17-11-6-2-1-5-10(11)16(24(20,21)22)13(19)9-15-18-12-7-3-4-8-14(12)23-15/h1-8,16H,9H2,(H,20,21,22)
InChIKeyMHSKYDVCXNSHTO-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.18
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid

3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid (PubChem CID 159570268) has the molecular formula C16H12FNO4S2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid
PubChem CID159570268
Molecular FormulaC16H12FNO4S2
Molecular Weight365.41 g/mol
Exact Mass365.02
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid
SMILESO=C(Cc1nc2ccccc2s1)C(c1ccccc1F)S(=O)(=O)O
InChIInChI=1S/C16H12FNO4S2/c17-11-6-2-1-5-10(11)16(24(20,21)22)13(19)9-15-18-12-7-3-4-8-14(12)23-15/h1-8,16H,9H2,(H,20,21,22)
InChIKeyMHSKYDVCXNSHTO-UHFFFAOYSA-N
XLogP3.18
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid
CID 104631534
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CID 103451335
1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 115787180
1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea
CID 42928256
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
2-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 43118449
1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
CID 43125597
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
2-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 63213569
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
2-(1,3-benzothiazol-2-yl)-N'-hydroxyethanimidamide
CID 2807743
(2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid
CID 134112094

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid (CID 159570268) is 3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid is O=C(Cc1nc2ccccc2s1)C(c1ccccc1F)S(=O)(=O)O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid?
The InChIKey is MHSKYDVCXNSHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4S2/c17-11-6-2-1-5-10(11)16(24(20,21)22)13(19)9-15-18-12-7-3-4-8-14(12)23-15/h1-8,16H,9H2,(H,20,21,22).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid?
3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid has a molecular weight of 365.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid is sourced from PubChem (CID 159570268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).