2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid

C14H13NO6S2 — CID 160979569

IUPAC2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(CC(=O)C(c2ccccc2)S(=O)(=O)O)n1
InChIInChI=1S/C14H13NO6S2/c16-11(7-12-15-10(8-22-12)6-13(17)18)14(23(19,20)21)9-4-2-1-3-5-9/h1-5,8,14H,6-7H2,(H,17,18)(H,19,20,21)
InChIKeySZIHJFCEIKOXDC-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.51
Rot. Bonds7

About 2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 160979569) has the molecular formula C14H13NO6S2 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID160979569
Molecular FormulaC14H13NO6S2
Molecular Weight355.39 g/mol
Exact Mass355.02
IUPAC Name2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(CC(=O)C(c2ccccc2)S(=O)(=O)O)n1
InChIInChI=1S/C14H13NO6S2/c16-11(7-12-15-10(8-22-12)6-13(17)18)14(23(19,20)21)9-4-2-1-3-5-9/h1-5,8,14H,6-7H2,(H,17,18)(H,19,20,21)
InChIKeySZIHJFCEIKOXDC-UHFFFAOYSA-N
XLogP1.51
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid
CID 39159513
2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
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2-[2-(2-anilinoethyl)-1,3-thiazol-4-yl]acetic acid
CID 94274570
2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82131126
2-[2-[2-oxo-3-(2-phenoxyphenyl)propyl]-1,3-thiazol-4-yl]acetic acid
CID 58541221
2-[2-[(2-methoxy-2-phenylacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 62032289
2-[2-(2-thiophen-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82088222
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[2-(2-aminophenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 82548145
2-[2-(naphthalen-2-yloxymethyl)-1,3-thiazol-4-yl]acetic acid
CID 46741059
2-[2-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 94275057

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid (CID 160979569) is 2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(CC(=O)C(c2ccccc2)S(=O)(=O)O)n1.
What is the InChIKey of 2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SZIHJFCEIKOXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S2/c16-11(7-12-15-10(8-22-12)6-13(17)18)14(23(19,20)21)9-4-2-1-3-5-9/h1-5,8,14H,6-7H2,(H,17,18)(H,19,20,21).
What are the key properties of 2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 355.39 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-3-phenyl-3-sulfopropyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 160979569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).