methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid

C12H15N3O4S — CID 66704498

IUPACmethyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid
SMILESCN(CCN1CCSc2cc([N+](=O)[O-])ccc21)C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-13(12(16)17)4-5-14-6-7-20-11-8-9(15(18)19)2-3-10(11)14/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyDVACELVBTKYMJU-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.12
Rot. Bonds4

About methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid

methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid (PubChem CID 66704498) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid
PubChem CID66704498
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Namemethyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid
SMILESCN(CCN1CCSc2cc([N+](=O)[O-])ccc21)C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-13(12(16)17)4-5-14-6-7-20-11-8-9(15(18)19)2-3-10(11)14/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyDVACELVBTKYMJU-UHFFFAOYSA-N
XLogP2.12
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine
CID 59144090
tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate
CID 59144140
4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine
CID 59144083
methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid
CID 123878031
tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate
CID 174735074
2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride
CID 158730237
N,N-dimethyl-2-(6-nitro-2,3-dihydroindol-1-yl)ethanamine
CID 18914093
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8591987
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207742
carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid
CID 18622020

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid?
The IUPAC name of methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid (CID 66704498) is methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid.
What is the SMILES notation for methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid?
The canonical SMILES for methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid is CN(CCN1CCSc2cc([N+](=O)[O-])ccc21)C(=O)O.
What is the InChIKey of methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid?
The InChIKey is DVACELVBTKYMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-13(12(16)17)4-5-14-6-7-20-11-8-9(15(18)19)2-3-10(11)14/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid?
methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid has a molecular weight of 297.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid is sourced from PubChem (CID 66704498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).