N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine

C13H15N3O5S — CID 2883377

IUPACN-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine
SMILESC=CCOCCN(C)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H15N3O5S/c1-3-7-21-8-6-15(2)13-11-5-4-10(16(17)18)9-12(11)22(19,20)14-13/h3-5,9H,1,6-8H2,2H3
InChIKeyVHPNJIOHPIWBMD-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.18
Rot. Bonds6

About N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine

N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine (PubChem CID 2883377) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine
PubChem CID2883377
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC NameN-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine
SMILESC=CCOCCN(C)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H15N3O5S/c1-3-7-21-8-6-15(2)13-11-5-4-10(16(17)18)9-12(11)22(19,20)14-13/h3-5,9H,1,6-8H2,2H3
InChIKeyVHPNJIOHPIWBMD-UHFFFAOYSA-N
XLogP1.18
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 2883177
2-[Methyl(6-nitro-1,1-dioxido-1,2-benzisothiazol-3-yl)amino]ethanol
CID 2883699
6-Nitro-3-piperidylbenzo[d]1,2-thiazole-1,1-dione
CID 4914113
N-Methyl-6-nitro-N-phenyl-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 569720
3-(Morpholin-4-yl)-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 3840991
N-(2-methoxyethyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 135441427
N-[3-(morpholin-4-yl)propyl]-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 135441428
(NE)-4-methyl-N-[morpholin-4-yl-(4-nitrophenyl)methylidene]benzenesulfonamide
CID 135016780
6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine
CID 2883580
(NE)-N-[morpholin-4-yl-(4-nitrophenyl)methylidene]benzenesulfonamide
CID 16449629
(NZ)-N-[morpholin-4-yl-(4-nitrophenyl)methylidene]benzenesulfonamide
CID 18477605
N-cyclopentyl-N-(2-methoxyethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 37720101

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine (CID 2883377) is N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine is C=CCOCCN(C)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine?
The InChIKey is VHPNJIOHPIWBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-3-7-21-8-6-15(2)13-11-5-4-10(16(17)18)9-12(11)22(19,20)14-13/h3-5,9H,1,6-8H2,2H3.
What are the key properties of N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine?
N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine has a molecular weight of 325.35 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-nitro-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine is sourced from PubChem (CID 2883377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).