tert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate

C14H19N3O3S — CID 11483686

IUPACtert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N1CC=CC1
InChIInChI=1S/C14H19N3O3S/c1-9-10(11(18)17-7-5-6-8-17)21-12(15-9)16-13(19)20-14(2,3)4/h5-6H,7-8H2,1-4H3,(H,15,16,19)
InChIKeyCJYRAHRLELUKLI-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 11483686) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is tert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate
PubChem CID11483686
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Nametert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N1CC=CC1
InChIInChI=1S/C14H19N3O3S/c1-9-10(11(18)17-7-5-6-8-17)21-12(15-9)16-13(19)20-14(2,3)4/h5-6H,7-8H2,1-4H3,(H,15,16,19)
InChIKeyCJYRAHRLELUKLI-UHFFFAOYSA-N
XLogP2.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate (CID 11483686) is tert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate is Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N1CC=CC1.
What is the InChIKey of tert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is CJYRAHRLELUKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-9-10(11(18)17-7-5-6-8-17)21-12(15-9)16-13(19)20-14(2,3)4/h5-6H,7-8H2,1-4H3,(H,15,16,19).
What are the key properties of tert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 309.39 g/mol, XLogP of 2.81, 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-(2,5-dihydropyrrole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 11483686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).