tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate

C10H14N3O3S2- — CID 20623866

IUPACtert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(/C(CS)=N/[O-])cs1
InChIInChI=1S/C10H15N3O3S2/c1-10(2,3)16-9(14)12-8-11-7(5-18-8)6(4-17)13-15/h5,15,17H,4H2,1-3H3,(H,11,12,14)/p-1/b13-6+
InChIKeyOGWIRQFAKVDNEZ-AWNIVKPZSA-M
MW288.37 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 20623866) has the molecular formula C10H14N3O3S2- and a molecular weight of 288.37 g/mol. Its IUPAC name is tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate
PubChem CID20623866
Molecular FormulaC10H14N3O3S2-
Molecular Weight288.37 g/mol
Exact Mass288.05
IUPAC Nametert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(/C(CS)=N/[O-])cs1
InChIInChI=1S/C10H15N3O3S2/c1-10(2,3)16-9(14)12-8-11-7(5-18-8)6(4-17)13-15/h5,15,17H,4H2,1-3H3,(H,11,12,14)/p-1/b13-6+
InChIKeyOGWIRQFAKVDNEZ-AWNIVKPZSA-M
XLogP2.71
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate (CID 20623866) is tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(/C(CS)=N/[O-])cs1.
What is the InChIKey of tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is OGWIRQFAKVDNEZ-AWNIVKPZSA-M. The full InChI is InChI=1S/C10H15N3O3S2/c1-10(2,3)16-9(14)12-8-11-7(5-18-8)6(4-17)13-15/h5,15,17H,4H2,1-3H3,(H,11,12,14)/p-1/b13-6+.
What are the key properties of tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 288.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(Z)-N-oxido-C-(sulfanylmethyl)carbonimidoyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 20623866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).