tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate

C10H11ClN2O4S — CID 89084735

IUPACtert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(=O)C=O)c(Cl)s1
InChIInChI=1S/C10H11ClN2O4S/c1-10(2,3)17-9(16)13-8-12-6(5(15)4-14)7(11)18-8/h4H,1-3H3,(H,12,13,16)
InChIKeyHQXKHXRXNISPND-UHFFFAOYSA-N
MW290.73 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate

tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate (PubChem CID 89084735) has the molecular formula C10H11ClN2O4S and a molecular weight of 290.73 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate
PubChem CID89084735
Molecular FormulaC10H11ClN2O4S
Molecular Weight290.73 g/mol
Exact Mass290.01
IUPAC Nametert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(=O)C=O)c(Cl)s1
InChIInChI=1S/C10H11ClN2O4S/c1-10(2,3)17-9(16)13-8-12-6(5(15)4-14)7(11)18-8/h4H,1-3H3,(H,12,13,16)
InChIKeyHQXKHXRXNISPND-UHFFFAOYSA-N
XLogP2.53
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid
CID 91541160
(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid
CID 91153201
tert-butyl N-(3-chloro-1,2,4-thiadiazol-5-yl)carbamate
CID 67062698
tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane
CID 143508847
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
CID 57266732
(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid
CID 170253081
tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
CID 45117870
tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 118545134
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl] formate
CID 88716756
tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate
CID 20624469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate (CID 89084735) is tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nc(C(=O)C=O)c(Cl)s1.
What is the InChIKey of tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate?
The InChIKey is HQXKHXRXNISPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4S/c1-10(2,3)17-9(16)13-8-12-6(5(15)4-14)7(11)18-8/h4H,1-3H3,(H,12,13,16).
What are the key properties of tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate?
tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate has a molecular weight of 290.73 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 89084735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).