[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid

C9H12N2O4S2 — CID 57219843

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid
SMILESCC(C)(C)OC(=O)Nc1nc(SC(=O)O)cs1
InChIInChI=1S/C9H12N2O4S2/c1-9(2,3)15-7(12)11-6-10-5(4-16-6)17-8(13)14/h4H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyBHTQMHRZKMIMFR-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.26
Rot. Bonds2

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid (PubChem CID 57219843) has the molecular formula C9H12N2O4S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid
PubChem CID57219843
Molecular FormulaC9H12N2O4S2
Molecular Weight276.34 g/mol
Exact Mass276.02
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid
SMILESCC(C)(C)OC(=O)Nc1nc(SC(=O)O)cs1
InChIInChI=1S/C9H12N2O4S2/c1-9(2,3)15-7(12)11-6-10-5(4-16-6)17-8(13)14/h4H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyBHTQMHRZKMIMFR-UHFFFAOYSA-N
XLogP3.26
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid (CID 57219843) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid is CC(C)(C)OC(=O)Nc1nc(SC(=O)O)cs1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid?
The InChIKey is BHTQMHRZKMIMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S2/c1-9(2,3)15-7(12)11-6-10-5(4-16-6)17-8(13)14/h4H,1-3H3,(H,13,14)(H,10,11,12).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid has a molecular weight of 276.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]sulfanylformic acid is sourced from PubChem (CID 57219843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).