2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid

C11H6ClFN2O4S2 — CID 66078731

IUPAC2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2cc(F)c(Cl)cc2[N+](=O)[O-])sc1C(=O)O
InChIInChI=1S/C11H6ClFN2O4S2/c1-4-9(10(16)17)21-11(14-4)20-8-3-6(13)5(12)2-7(8)15(18)19/h2-3H,1H3,(H,16,17)
InChIKeySXGWBXYDAMRPGY-UHFFFAOYSA-N
MW348.76 g/mol
LogP4.00
Rot. Bonds4

About 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid

2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 66078731) has the molecular formula C11H6ClFN2O4S2 and a molecular weight of 348.76 g/mol. Its IUPAC name is 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID66078731
Molecular FormulaC11H6ClFN2O4S2
Molecular Weight348.76 g/mol
Exact Mass347.94
IUPAC Name2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2cc(F)c(Cl)cc2[N+](=O)[O-])sc1C(=O)O
InChIInChI=1S/C11H6ClFN2O4S2/c1-4-9(10(16)17)21-11(14-4)20-8-3-6(13)5(12)2-7(8)15(18)19/h2-3H,1H3,(H,16,17)
InChIKeySXGWBXYDAMRPGY-UHFFFAOYSA-N
XLogP4.00
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid (CID 66078731) is 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Sc2cc(F)c(Cl)cc2[N+](=O)[O-])sc1C(=O)O.
What is the InChIKey of 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SXGWBXYDAMRPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2O4S2/c1-4-9(10(16)17)21-11(14-4)20-8-3-6(13)5(12)2-7(8)15(18)19/h2-3H,1H3,(H,16,17).
What are the key properties of 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 348.76 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 66078731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).