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

C11H12N4O4S2 — CID 103554728

IUPAC2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2c([N+](=O)[O-])nc(C)n2C)sc1CC(=O)O
InChIInChI=1S/C11H12N4O4S2/c1-5-7(4-8(16)17)20-11(12-5)21-10-9(15(18)19)13-6(2)14(10)3/h4H2,1-3H3,(H,16,17)
InChIKeyCKIVBJKFEPJUKB-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.18
Rot. Bonds5

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

2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 103554728) has the molecular formula C11H12N4O4S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID103554728
Molecular FormulaC11H12N4O4S2
Molecular Weight328.38 g/mol
Exact Mass328.03
IUPAC Name2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2c([N+](=O)[O-])nc(C)n2C)sc1CC(=O)O
InChIInChI=1S/C11H12N4O4S2/c1-5-7(4-8(16)17)20-11(12-5)21-10-9(15(18)19)13-6(2)14(10)3/h4H2,1-3H3,(H,16,17)
InChIKeyCKIVBJKFEPJUKB-UHFFFAOYSA-N
XLogP2.18
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.18
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-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 29053781
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-(2-methyl-4-nitro-1,3-thiazol-5-yl)acetic acid
CID 83881121
2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid
CID 103554742
2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 28600842
2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 65272223
2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114474931
6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid
CID 103554730
2-[2-(2-cyano-5-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 62307571
2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 81273093
5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid
CID 103554746
2-[2-(3-imidazol-1-ylpropylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 61494530

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 103554728) is 2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(Sc2c([N+](=O)[O-])nc(C)n2C)sc1CC(=O)O.
What is the InChIKey of 2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is CKIVBJKFEPJUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S2/c1-5-7(4-8(16)17)20-11(12-5)21-10-9(15(18)19)13-6(2)14(10)3/h4H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 328.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 103554728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).