tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate

C9H11ClN2O3S — CID 154060147

IUPACtert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(C(=O)Cl)c(N)s1
InChIInChI=1S/C9H11ClN2O3S/c1-9(2,3)15-8(14)7-12-4(5(10)13)6(11)16-7/h11H2,1-3H3
InChIKeyYYQHMIWUPMIVQW-UHFFFAOYSA-N
MW262.72 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate

tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate (PubChem CID 154060147) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate
PubChem CID154060147
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Nametert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(C(=O)Cl)c(N)s1
InChIInChI=1S/C9H11ClN2O3S/c1-9(2,3)15-8(14)7-12-4(5(10)13)6(11)16-7/h11H2,1-3H3
InChIKeyYYQHMIWUPMIVQW-UHFFFAOYSA-N
XLogP2.06
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate?
The IUPAC name of tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate (CID 154060147) is tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate is CC(C)(C)OC(=O)c1nc(C(=O)Cl)c(N)s1.
What is the InChIKey of tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate?
The InChIKey is YYQHMIWUPMIVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-9(2,3)15-8(14)7-12-4(5(10)13)6(11)16-7/h11H2,1-3H3.
What are the key properties of tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate?
tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate has a molecular weight of 262.72 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 154060147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).