2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid

C8H11N3O3S2 — CID 75047702

IUPAC2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid
SMILESCN(c1nccs1)C(CCSN=O)C(=O)O
InChIInChI=1S/C8H11N3O3S2/c1-11(8-9-3-5-15-8)6(7(12)13)2-4-16-10-14/h3,5-6H,2,4H2,1H3,(H,12,13)
InChIKeyXMAASZZSCCVKCX-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.84
Rot. Bonds7

About 2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid

2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid (PubChem CID 75047702) has the molecular formula C8H11N3O3S2 and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid.

Molecular Properties

Compound Name2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid
PubChem CID75047702
Molecular FormulaC8H11N3O3S2
Molecular Weight261.33 g/mol
Exact Mass261.02
IUPAC Name2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid
SMILESCN(c1nccs1)C(CCSN=O)C(=O)O
InChIInChI=1S/C8H11N3O3S2/c1-11(8-9-3-5-15-8)6(7(12)13)2-4-16-10-14/h3,5-6H,2,4H2,1H3,(H,12,13)
InChIKeyXMAASZZSCCVKCX-UHFFFAOYSA-N
XLogP1.84
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid?
The IUPAC name of 2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid (CID 75047702) is 2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid.
What is the SMILES notation for 2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid?
The canonical SMILES for 2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid is CN(c1nccs1)C(CCSN=O)C(=O)O.
What is the InChIKey of 2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid?
The InChIKey is XMAASZZSCCVKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S2/c1-11(8-9-3-5-15-8)6(7(12)13)2-4-16-10-14/h3,5-6H,2,4H2,1H3,(H,12,13).
What are the key properties of 2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid?
2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid has a molecular weight of 261.33 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,3-thiazol-2-yl)amino]-4-nitrososulfanylbutanoic acid is sourced from PubChem (CID 75047702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).