3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid

C12H9ClN2O5S — CID 43286917

IUPAC3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2ccc(Cl)c([N+](=O)[O-])c2)csc1=O
InChIInChI=1S/C12H9ClN2O5S/c13-8-2-1-7(5-9(8)15(19)20)10-6-21-12(18)14(10)4-3-11(16)17/h1-2,5-6H,3-4H2,(H,16,17)
InChIKeyACOUGURCVQFSEL-UHFFFAOYSA-N
MW328.73 g/mol
LogP2.61
Rot. Bonds5

About 3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid

3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid (PubChem CID 43286917) has the molecular formula C12H9ClN2O5S and a molecular weight of 328.73 g/mol. Its IUPAC name is 3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
PubChem CID43286917
Molecular FormulaC12H9ClN2O5S
Molecular Weight328.73 g/mol
Exact Mass327.99
IUPAC Name3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2ccc(Cl)c([N+](=O)[O-])c2)csc1=O
InChIInChI=1S/C12H9ClN2O5S/c13-8-2-1-7(5-9(8)15(19)20)10-6-21-12(18)14(10)4-3-11(16)17/h1-2,5-6H,3-4H2,(H,16,17)
InChIKeyACOUGURCVQFSEL-UHFFFAOYSA-N
XLogP2.61
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286997
2-[4-(4-chloro-3-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 92936551
(2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate
CID 16961700
3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503879
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
3-(4-chloro-3-nitroanilino)propanoic acid
CID 82096160
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid
CID 170887197
2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid
CID 19897271
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
2-[3-[(4-chloro-3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
CID 10759546
2-[4-(4-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 16768197
4-chloro-3-nitrobenzohydrazide
CID 3704353

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid (CID 43286917) is 3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid is O=C(O)CCn1c(-c2ccc(Cl)c([N+](=O)[O-])c2)csc1=O.
What is the InChIKey of 3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid?
The InChIKey is ACOUGURCVQFSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O5S/c13-8-2-1-7(5-9(8)15(19)20)10-6-21-12(18)14(10)4-3-11(16)17/h1-2,5-6H,3-4H2,(H,16,17).
What are the key properties of 3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid?
3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid has a molecular weight of 328.73 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid is sourced from PubChem (CID 43286917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).