2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid

C6H6N2O4S — CID 83881121

IUPAC2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid
SMILESCc1nc([N+](=O)[O-])c(CC(=O)O)s1
InChIInChI=1S/C6H6N2O4S/c1-3-7-6(8(11)12)4(13-3)2-5(9)10/h2H2,1H3,(H,9,10)
InChIKeySKTYFIXPOKMVCF-UHFFFAOYSA-N
MW202.19 g/mol
LogP0.99
Rot. Bonds3

About 2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid

2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid (PubChem CID 83881121) has the molecular formula C6H6N2O4S and a molecular weight of 202.19 g/mol. Its IUPAC name is 2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid
PubChem CID83881121
Molecular FormulaC6H6N2O4S
Molecular Weight202.19 g/mol
Exact Mass202.00
IUPAC Name2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid
SMILESCc1nc([N+](=O)[O-])c(CC(=O)O)s1
InChIInChI=1S/C6H6N2O4S/c1-3-7-6(8(11)12)4(13-3)2-5(9)10/h2H2,1H3,(H,9,10)
InChIKeySKTYFIXPOKMVCF-UHFFFAOYSA-N
XLogP0.99
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 50.99
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-bromo-2-methyl-1,3-thiazol-5-yl)acetic acid
CID 83824395
2-(4-nitro-1,3-thiazol-5-yl)acetic acid
CID 83876882
2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 103554728
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid
CID 64662696
2-(3-methyl-1-nitroimidazo[1,5-a]pyridin-5-yl)acetic acid
CID 83896390
2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 29053781
2-(5-amino-2-methyl-1,3-thiazol-4-yl)acetic acid
CID 83777548
2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 2236513
2-[4-(2,4-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 3159723
2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid
CID 102100077
2-(5-bromo-3-nitrothiophen-2-yl)acetic acid
CID 174559070
2-(4-methyl-5-nitro-1H-imidazol-2-yl)acetic acid
CID 137219104

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid?
The IUPAC name of 2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid (CID 83881121) is 2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid is Cc1nc([N+](=O)[O-])c(CC(=O)O)s1.
What is the InChIKey of 2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid?
The InChIKey is SKTYFIXPOKMVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4S/c1-3-7-6(8(11)12)4(13-3)2-5(9)10/h2H2,1H3,(H,9,10).
What are the key properties of 2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid?
2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid has a molecular weight of 202.19 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid is sourced from PubChem (CID 83881121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).