2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C11H6N4O4S2 — CID 103470149

IUPAC2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2ccc([N+](=O)[O-])c(C#N)n2)sc1C(=O)O
InChIInChI=1S/C11H6N4O4S2/c1-5-9(10(16)17)21-11(13-5)20-8-3-2-7(15(18)19)6(4-12)14-8/h2-3H,1H3,(H,16,17)
InChIKeyIKXZNJOBVOZVAL-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.48
Rot. Bonds4

About 2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 103470149) has the molecular formula C11H6N4O4S2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID103470149
Molecular FormulaC11H6N4O4S2
Molecular Weight322.33 g/mol
Exact Mass321.98
IUPAC Name2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2ccc([N+](=O)[O-])c(C#N)n2)sc1C(=O)O
InChIInChI=1S/C11H6N4O4S2/c1-5-9(10(16)17)21-11(13-5)20-8-3-2-7(15(18)19)6(4-12)14-8/h2-3H,1H3,(H,16,17)
InChIKeyIKXZNJOBVOZVAL-UHFFFAOYSA-N
XLogP2.48
TPSA130.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66078731
2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80512838
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107535753
2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81054024
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107347812
2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965126
2-(3,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65417316
4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 133463752
4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 114574045
2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66355706
2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole
CID 3391492
2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64588953

Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 103470149) is 2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Sc2ccc([N+](=O)[O-])c(C#N)n2)sc1C(=O)O.
What is the InChIKey of 2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IKXZNJOBVOZVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O4S2/c1-5-9(10(16)17)21-11(13-5)20-8-3-2-7(15(18)19)6(4-12)14-8/h2-3H,1H3,(H,16,17).
What are the key properties of 2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 322.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103470149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).