tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate

C9H11ClN2O3S — CID 45117870

IUPACtert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(=O)Cl)s1
InChIInChI=1S/C9H11ClN2O3S/c1-9(2,3)15-8(14)12-7-11-4-5(16-7)6(10)13/h4H,1-3H3,(H,11,12,14)
InChIKeyUVLGNAPYSOOUBI-UHFFFAOYSA-N
MW262.72 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate

tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate (PubChem CID 45117870) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
PubChem CID45117870
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Nametert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(=O)Cl)s1
InChIInChI=1S/C9H11ClN2O3S/c1-9(2,3)15-8(14)12-7-11-4-5(16-7)6(10)13/h4H,1-3H3,(H,11,12,14)
InChIKeyUVLGNAPYSOOUBI-UHFFFAOYSA-N
XLogP2.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate (CID 45117870) is tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate is CC(C)(C)OC(=O)Nc1ncc(C(=O)Cl)s1.
What is the InChIKey of tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate?
The InChIKey is UVLGNAPYSOOUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-9(2,3)15-8(14)12-7-11-4-5(16-7)6(10)13/h4H,1-3H3,(H,11,12,14).
What are the key properties of tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate?
tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate has a molecular weight of 262.72 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 45117870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).