7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine

C13H17N3O4S — CID 96710265

IUPAC7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine
SMILESCCCOc1cc(OCCC)c2nc(N)sc2c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4S/c1-3-5-19-8-7-9(20-6-4-2)11(16(17)18)12-10(8)15-13(14)21-12/h7H,3-6H2,1-2H3,(H2,14,15)
InChIKeyTUHMBGNZIPHZBO-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.36
Rot. Bonds7

About 7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine

7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine (PubChem CID 96710265) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine
PubChem CID96710265
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine
SMILESCCCOc1cc(OCCC)c2nc(N)sc2c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4S/c1-3-5-19-8-7-9(20-6-4-2)11(16(17)18)12-10(8)15-13(14)21-12/h7H,3-6H2,1-2H3,(H2,14,15)
InChIKeyTUHMBGNZIPHZBO-UHFFFAOYSA-N
XLogP3.36
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine
CID 96710262
4-nitro-2,6-dipropoxyaniline
CID 54333696
2-methyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454928
2-chloro-3-nitro-4-propoxypyridine
CID 160997420
N-ethyl-5-nitro-2,4-dipropoxyaniline
CID 96710244
3-nitro-4-pentoxypyridin-2-amine
CID 67636767
2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522532
2-(3-nitro-5-propoxyphenoxy)aniline
CID 80743976
6-chloro-2-methyl-4-propoxy-1,3-benzothiazole;ethane
CID 178049033
3-butoxy-5-methoxy-4-nitrophenol
CID 71221076
5-nitro-6-(2-propoxyphenyl)pyridin-2-amine
CID 104663163
6-chloro-N-methyl-4,7-dipropoxy-1,3-benzothiazol-2-amine
CID 82548540

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine?
The IUPAC name of 7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine (CID 96710265) is 7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine is CCCOc1cc(OCCC)c2nc(N)sc2c1[N+](=O)[O-].
What is the InChIKey of 7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine?
The InChIKey is TUHMBGNZIPHZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-5-19-8-7-9(20-6-4-2)11(16(17)18)12-10(8)15-13(14)21-12/h7H,3-6H2,1-2H3,(H2,14,15).
What are the key properties of 7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine?
7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine has a molecular weight of 311.36 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4,6-dipropoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 96710265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).