tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate

C11H15ClN4O4S2 — CID 19786867

IUPACtert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate
SMILESCS/C(=N\[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H15ClN4O4S2/c1-11(2,3)20-10(17)15(9(21-4)14-16(18)19)6-7-5-13-8(12)22-7/h5H,6H2,1-4H3/b14-9-
InChIKeyZWRHEPXONPIDOQ-ZROIWOOFSA-N
MW366.85 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate

tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate (PubChem CID 19786867) has the molecular formula C11H15ClN4O4S2 and a molecular weight of 366.85 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate
PubChem CID19786867
Molecular FormulaC11H15ClN4O4S2
Molecular Weight366.85 g/mol
Exact Mass366.02
IUPAC Nametert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate
SMILESCS/C(=N\[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H15ClN4O4S2/c1-11(2,3)20-10(17)15(9(21-4)14-16(18)19)6-7-5-13-8(12)22-7/h5H,6H2,1-4H3/b14-9-
InChIKeyZWRHEPXONPIDOQ-ZROIWOOFSA-N
XLogP3.44
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate (CID 19786867) is tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate is CS/C(=N\[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate?
The InChIKey is ZWRHEPXONPIDOQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C11H15ClN4O4S2/c1-11(2,3)20-10(17)15(9(21-4)14-16(18)19)6-7-5-13-8(12)22-7/h5H,6H2,1-4H3/b14-9-.
What are the key properties of tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate?
tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate has a molecular weight of 366.85 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate is sourced from PubChem (CID 19786867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).