1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid

C8H9N3O4S — CID 102769964

IUPAC1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ncc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C8H9N3O4S/c12-6(13)8(1-2-8)4-10-7-9-3-5(16-7)11(14)15/h3H,1-2,4H2,(H,9,10)(H,12,13)
InChIKeyCNRWGAFSBZJQSE-UHFFFAOYSA-N
MW243.24 g/mol
LogP1.33
Rot. Bonds5

About 1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 102769964) has the molecular formula C8H9N3O4S and a molecular weight of 243.24 g/mol. Its IUPAC name is 1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID102769964
Molecular FormulaC8H9N3O4S
Molecular Weight243.24 g/mol
Exact Mass243.03
IUPAC Name1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ncc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C8H9N3O4S/c12-6(13)8(1-2-8)4-10-7-9-3-5(16-7)11(14)15/h3H,1-2,4H2,(H,9,10)(H,12,13)
InChIKeyCNRWGAFSBZJQSE-UHFFFAOYSA-N
XLogP1.33
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
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

1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450491
3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
CID 102770428
2-hydroxy-3-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
CID 106171071
N-(2-cyclopropylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770884
N-(cyclobutylmethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770437
4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid
CID 102769844
1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312185
1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126611726
(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964548
(2R)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964183
N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770820
N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 102770364

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid (CID 102769964) is 1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNc2ncc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is CNRWGAFSBZJQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4S/c12-6(13)8(1-2-8)4-10-7-9-3-5(16-7)11(14)15/h3H,1-2,4H2,(H,9,10)(H,12,13).
What are the key properties of 1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 243.24 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 102769964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).