2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid

C10H12N2O4S — CID 88751403

IUPAC2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid
SMILESCC(C)(C)OC(N=C=O)(C(=O)O)c1cscn1
InChIInChI=1S/C10H12N2O4S/c1-9(2,3)16-10(8(14)15,12-5-13)7-4-17-6-11-7/h4,6H,1-3H3,(H,14,15)
InChIKeyHZKJLYLPXFMSJU-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.53
Rot. Bonds4

About 2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid

2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid (PubChem CID 88751403) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid
PubChem CID88751403
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid
SMILESCC(C)(C)OC(N=C=O)(C(=O)O)c1cscn1
InChIInChI=1S/C10H12N2O4S/c1-9(2,3)16-10(8(14)15,12-5-13)7-4-17-6-11-7/h4,6H,1-3H3,(H,14,15)
InChIKeyHZKJLYLPXFMSJU-UHFFFAOYSA-N
XLogP1.53
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid?
The IUPAC name of 2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid (CID 88751403) is 2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for 2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for 2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid is CC(C)(C)OC(N=C=O)(C(=O)O)c1cscn1.
What is the InChIKey of 2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid?
The InChIKey is HZKJLYLPXFMSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-9(2,3)16-10(8(14)15,12-5-13)7-4-17-6-11-7/h4,6H,1-3H3,(H,14,15).
What are the key properties of 2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid?
2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid has a molecular weight of 256.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-[(2-methylpropan-2-yl)oxy]-2-(1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 88751403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).