tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate

C15H21N3O4S — CID 174735074

IUPACtert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCSc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H21N3O4S/c1-15(2,3)22-14(19)16-6-7-17-8-9-23-13-5-4-11(18(20)21)10-12(13)17/h4-5,10H,6-9H2,1-3H3,(H,16,19)
InChIKeyZXKNVICKWOYCIT-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.03
Rot. Bonds4

About tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate

tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate (PubChem CID 174735074) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate
PubChem CID174735074
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Nametert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCSc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H21N3O4S/c1-15(2,3)22-14(19)16-6-7-17-8-9-23-13-5-4-11(18(20)21)10-12(13)17/h4-5,10H,6-9H2,1-3H3,(H,16,19)
InChIKeyZXKNVICKWOYCIT-UHFFFAOYSA-N
XLogP3.03
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate
CID 59144140
methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid
CID 66704498
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 162384000
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
tert-butyl N-[2-(6-hydroxy-2,3-dihydroindol-1-yl)ethyl]carbamate
CID 143796003
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate
CID 174735072
tert-butyl N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamate
CID 112757446
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate
CID 172610258

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate (CID 174735074) is tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCSc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate?
The InChIKey is ZXKNVICKWOYCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-15(2,3)22-14(19)16-6-7-17-8-9-23-13-5-4-11(18(20)21)10-12(13)17/h4-5,10H,6-9H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate?
tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate has a molecular weight of 339.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate is sourced from PubChem (CID 174735074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).