N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline

C17H19N3O2S — CID 129018297

IUPACN-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline
SMILESCNc1ccc(C2Nc3ccc(OCCCN=O)cc3S2)cc1
InChIInChI=1S/C17H19N3O2S/c1-18-13-5-3-12(4-6-13)17-20-15-8-7-14(11-16(15)23-17)22-10-2-9-19-21/h3-8,11,17-18,20H,2,9-10H2,1H3
InChIKeyUILGNIYXHSFXOD-UHFFFAOYSA-N
MW329.43 g/mol
LogP4.48
Rot. Bonds7

About N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline

N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline (PubChem CID 129018297) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline
PubChem CID129018297
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline
SMILESCNc1ccc(C2Nc3ccc(OCCCN=O)cc3S2)cc1
InChIInChI=1S/C17H19N3O2S/c1-18-13-5-3-12(4-6-13)17-20-15-8-7-14(11-16(15)23-17)22-10-2-9-19-21/h3-8,11,17-18,20H,2,9-10H2,1H3
InChIKeyUILGNIYXHSFXOD-UHFFFAOYSA-N
XLogP4.48
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline?
The IUPAC name of N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline (CID 129018297) is N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline.
What is the SMILES notation for N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline?
The canonical SMILES for N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline is CNc1ccc(C2Nc3ccc(OCCCN=O)cc3S2)cc1.
What is the InChIKey of N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline?
The InChIKey is UILGNIYXHSFXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-18-13-5-3-12(4-6-13)17-20-15-8-7-14(11-16(15)23-17)22-10-2-9-19-21/h3-8,11,17-18,20H,2,9-10H2,1H3.
What are the key properties of N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline?
N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline has a molecular weight of 329.43 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline is sourced from PubChem (CID 129018297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).