N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine

C14H18N4O5S — CID 135441428

IUPACN-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N/C2=N\CCCN1CCOCC1
InChIInChI=1S/C14H18N4O5S/c19-18(20)11-2-3-12-13(10-11)24(21,22)16-14(12)15-4-1-5-17-6-8-23-9-7-17/h2-3,10H,1,4-9H2,(H,15,16)
InChIKeyMEUNIWVFCUUZFY-UHFFFAOYSA-N
MW354.39 g/mol
LogP0.36
Rot. Bonds5

About N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine

N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 135441428) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID135441428
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC NameN-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N/C2=N\CCCN1CCOCC1
InChIInChI=1S/C14H18N4O5S/c19-18(20)11-2-3-12-13(10-11)24(21,22)16-14(12)15-4-1-5-17-6-8-23-9-7-17/h2-3,10H,1,4-9H2,(H,15,16)
InChIKeyMEUNIWVFCUUZFY-UHFFFAOYSA-N
XLogP0.36
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-({6-Nitro-1,1-dioxido-1,2-benzisothiazol-3-yl}amino)-2-methyl-1-propanol
CID 135439327
N-[2-(allyloxy)ethyl]-N-methyl-6-nitro-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 2883377
N-(1-ethylpropyl)-6-nitro-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 135433304
3-(Morpholin-4-yl)-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 3840991
N-isopropyl-6-nitro-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 135416146
N-[2-(cyclohex-1-en-1-yl)ethyl]-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 135419591
N-(2-methoxyethyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 135441427
6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine
CID 2883580
N-benzyl-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 135401812
N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 135403714
N-[4-methyl-3-(morpholine-4-sulfonyl)-phenyl]-guanidine nitrate
CID 68942464
[(2-Methyl-5-nitrophenyl)sulfonyl](3-morpholin-4-ylpropyl)amine
CID 16645049

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine (CID 135441428) is N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N/C2=N\CCCN1CCOCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is MEUNIWVFCUUZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S/c19-18(20)11-2-3-12-13(10-11)24(21,22)16-14(12)15-4-1-5-17-6-8-23-9-7-17/h2-3,10H,1,4-9H2,(H,15,16).
What are the key properties of N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 354.39 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135441428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).