2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H9FN2O4S2 — CID 107347812

IUPAC2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(SCc2cccc([N+](=O)[O-])c2F)sc1C(=O)O
InChIInChI=1S/C12H9FN2O4S2/c1-6-10(11(16)17)21-12(14-6)20-5-7-3-2-4-8(9(7)13)15(18)19/h2-4H,5H2,1H3,(H,16,17)
InChIKeyUIRWUXDUCDUQSJ-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.49
Rot. Bonds5

About 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 107347812) has the molecular formula C12H9FN2O4S2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID107347812
Molecular FormulaC12H9FN2O4S2
Molecular Weight328.35 g/mol
Exact Mass328.00
IUPAC Name2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(SCc2cccc([N+](=O)[O-])c2F)sc1C(=O)O
InChIInChI=1S/C12H9FN2O4S2/c1-6-10(11(16)17)21-12(14-6)20-5-7-3-2-4-8(9(7)13)15(18)19/h2-4H,5H2,1H3,(H,16,17)
InChIKeyUIRWUXDUCDUQSJ-UHFFFAOYSA-N
XLogP3.49
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.49
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

2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 112651713
5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 107349734
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 107349702
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107349644
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825217
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66078731
2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 104791242
2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103470149
4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
CID 47096369
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
6-[(2-fluoro-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 107349608
3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 107349892

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 107347812) is 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(SCc2cccc([N+](=O)[O-])c2F)sc1C(=O)O.
What is the InChIKey of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UIRWUXDUCDUQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O4S2/c1-6-10(11(16)17)21-12(14-6)20-5-7-3-2-4-8(9(7)13)15(18)19/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107347812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).