2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid

C10H11ClN2O5S — CID 59731416

IUPAC2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)O)c(Cl)s1
InChIInChI=1S/C10H11ClN2O5S/c1-10(2,3)18-9(17)13-8-12-4(6(11)19-8)5(14)7(15)16/h1-3H3,(H,15,16)(H,12,13,17)
InChIKeyPXRFNCNIHPRBOT-UHFFFAOYSA-N
MW306.73 g/mol
LogP2.41
Rot. Bonds3

About 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid

2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid (PubChem CID 59731416) has the molecular formula C10H11ClN2O5S and a molecular weight of 306.73 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid
PubChem CID59731416
Molecular FormulaC10H11ClN2O5S
Molecular Weight306.73 g/mol
Exact Mass306.01
IUPAC Name2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)O)c(Cl)s1
InChIInChI=1S/C10H11ClN2O5S/c1-10(2,3)18-9(17)13-8-12-4(6(11)19-8)5(14)7(15)16/h1-3H3,(H,15,16)(H,12,13,17)
InChIKeyPXRFNCNIHPRBOT-UHFFFAOYSA-N
XLogP2.41
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid (CID 59731416) is 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid is CC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)O)c(Cl)s1.
What is the InChIKey of 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
The InChIKey is PXRFNCNIHPRBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O5S/c1-10(2,3)18-9(17)13-8-12-4(6(11)19-8)5(14)7(15)16/h1-3H3,(H,15,16)(H,12,13,17).
What are the key properties of 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid has a molecular weight of 306.73 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 59731416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).