tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate

C16H19F3N4O6S — CID 88594147

IUPACtert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2c(F)c(F)cc([N+](=O)[O-])c2F)CS1(=O)=O
InChIInChI=1S/C16H19F3N4O6S/c1-15(2,3)29-14(24)20-13-21-16(4,7-30(27,28)22(13)5)10-11(18)8(17)6-9(12(10)19)23(25)26/h6H,7H2,1-5H3,(H,20,21,24)/t16-/m0/s1
InChIKeyLPLNYDDZZRPGFG-INIZCTEOSA-N
MW452.41 g/mol
LogP2.38
Rot. Bonds2

About tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 88594147) has the molecular formula C16H19F3N4O6S and a molecular weight of 452.41 g/mol. Its IUPAC name is tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID88594147
Molecular FormulaC16H19F3N4O6S
Molecular Weight452.41 g/mol
Exact Mass452.10
IUPAC Nametert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2c(F)c(F)cc([N+](=O)[O-])c2F)CS1(=O)=O
InChIInChI=1S/C16H19F3N4O6S/c1-15(2,3)29-14(24)20-13-21-16(4,7-30(27,28)22(13)5)10-11(18)8(17)6-9(12(10)19)23(25)26/h6H,7H2,1-5H3,(H,20,21,24)/t16-/m0/s1
InChIKeyLPLNYDDZZRPGFG-INIZCTEOSA-N
XLogP2.38
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 88594147) is tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2c(F)c(F)cc([N+](=O)[O-])c2F)CS1(=O)=O.
What is the InChIKey of tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is LPLNYDDZZRPGFG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19F3N4O6S/c1-15(2,3)29-14(24)20-13-21-16(4,7-30(27,28)22(13)5)10-11(18)8(17)6-9(12(10)19)23(25)26/h6H,7H2,1-5H3,(H,20,21,24)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 452.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 88594147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).