tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate

C10H13ClN2O4S — CID 54333856

IUPACtert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate
SMILESCc1nc(NOC(=O)OC(C)(C)C)sc1C(=O)Cl
InChIInChI=1S/C10H13ClN2O4S/c1-5-6(7(11)14)18-8(12-5)13-17-9(15)16-10(2,3)4/h1-4H3,(H,12,13)
InChIKeyTUBKRNXEDWXJCZ-UHFFFAOYSA-N
MW292.74 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate

tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate (PubChem CID 54333856) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate.

Molecular Properties

Compound Nametert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate
PubChem CID54333856
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Nametert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate
SMILESCc1nc(NOC(=O)OC(C)(C)C)sc1C(=O)Cl
InChIInChI=1S/C10H13ClN2O4S/c1-5-6(7(11)14)18-8(12-5)13-17-9(15)16-10(2,3)4/h1-4H3,(H,12,13)
InChIKeyTUBKRNXEDWXJCZ-UHFFFAOYSA-N
XLogP3.11
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(carboxyoxyamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 141096674
methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate
CID 22634320
2-(butylcarbamoylamino)-4-methyl-1,3-thiazole-5-carbonyl chloride
CID 54212272
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
tert-butyl N-[4-methyl-5-[(2-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate
CID 11290976
tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 130442324
methyl 2-(2,2-dimethylbutylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 103466445
tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
CID 45117870
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 84761860
tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 63628843
4-methyl-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 80569513
2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 146589738

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate?
The IUPAC name of tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate (CID 54333856) is tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate.
What is the SMILES notation for tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate?
The canonical SMILES for tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate is Cc1nc(NOC(=O)OC(C)(C)C)sc1C(=O)Cl.
What is the InChIKey of tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate?
The InChIKey is TUBKRNXEDWXJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-5-6(7(11)14)18-8(12-5)13-17-9(15)16-10(2,3)4/h1-4H3,(H,12,13).
What are the key properties of tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate?
tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate has a molecular weight of 292.74 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(5-carbonochloridoyl-4-methyl-1,3-thiazol-2-yl)amino] carbonate is sourced from PubChem (CID 54333856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).