2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid

C12H10N2O4S — CID 64662696

IUPAC2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)sc1CC(=O)O
InChIInChI=1S/C12H10N2O4S/c1-7-10(6-11(15)16)19-12(13-7)8-2-4-9(5-3-8)14(17)18/h2-5H,6H2,1H3,(H,15,16)
InChIKeyLOKSZRRTVLBUBK-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.65
Rot. Bonds4

About 2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid

2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 64662696) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID64662696
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)sc1CC(=O)O
InChIInChI=1S/C12H10N2O4S/c1-7-10(6-11(15)16)19-12(13-7)8-2-4-9(5-3-8)14(17)18/h2-5H,6H2,1H3,(H,15,16)
InChIKeyLOKSZRRTVLBUBK-UHFFFAOYSA-N
XLogP2.65
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 79153259
2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 81492328
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
2-[2-(4-bromo-3,5-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114329432
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
CID 13443930
2-[4-methyl-2-(1-methylpyrazol-3-yl)-1,3-thiazol-5-yl]acetic acid
CID 65195789
4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole
CID 142318792
2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 29053781
N,N-diethyl-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)acetamide
CID 110328872
2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide
CID 121121781
2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid
CID 83881121

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid (CID 64662696) is 2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid is Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is LOKSZRRTVLBUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-7-10(6-11(15)16)19-12(13-7)8-2-4-9(5-3-8)14(17)18/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 278.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 64662696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).