N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide

C18H18N3O2S+ — CID 171378726

IUPACN-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide
SMILESCOc1cc(/C=C/c2sc3ccccc3[n+]2C)ccc1N(C)N=O
InChIInChI=1S/C18H18N3O2S/c1-20-15-6-4-5-7-17(15)24-18(20)11-9-13-8-10-14(21(2)19-22)16(12-13)23-3/h4-12H,1-3H3/q+1
InChIKeyNQHITIJDPDWUFB-UHFFFAOYSA-N
MW340.43 g/mol
LogP4.02
Rot. Bonds5

About N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide

N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide (PubChem CID 171378726) has the molecular formula C18H18N3O2S+ and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide.

Molecular Properties

Compound NameN-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide
PubChem CID171378726
Molecular FormulaC18H18N3O2S+
Molecular Weight340.43 g/mol
Exact Mass340.11
IUPAC NameN-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide
SMILESCOc1cc(/C=C/c2sc3ccccc3[n+]2C)ccc1N(C)N=O
InChIInChI=1S/C18H18N3O2S/c1-20-15-6-4-5-7-17(15)24-18(20)11-9-13-8-10-14(21(2)19-22)16(12-13)23-3/h4-12H,1-3H3/q+1
InChIKeyNQHITIJDPDWUFB-UHFFFAOYSA-N
XLogP4.02
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 170838443
3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 175653376
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide
CID 118556169
N-(3-methoxynaphthalen-2-yl)-N-methylnitrous amide
CID 102585032
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium
CID 5473528
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline
CID 25136678
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide?
The IUPAC name of N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide (CID 171378726) is N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide.
What is the SMILES notation for N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide?
The canonical SMILES for N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide is COc1cc(/C=C/c2sc3ccccc3[n+]2C)ccc1N(C)N=O.
What is the InChIKey of N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide?
The InChIKey is NQHITIJDPDWUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N3O2S/c1-20-15-6-4-5-7-17(15)24-18(20)11-9-13-8-10-14(21(2)19-22)16(12-13)23-3/h4-12H,1-3H3/q+1.
What are the key properties of N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide?
N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide has a molecular weight of 340.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide is sourced from PubChem (CID 171378726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).