N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide

C20H19N3O5S — CID 43979584

IUPACN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C20H19N3O5S/c1-5-9-22-15-10-16(27-3)17(28-4)11-18(15)29-20(22)21-19(24)13-7-6-8-14(12(13)2)23(25)26/h5-8,10-11H,1,9H2,2-4H3/b21-20-
InChIKeyRTHLLQURMIQSDE-MRCUWXFGSA-N
MW413.46 g/mol
LogP3.86
Rot. Bonds6

About N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide (PubChem CID 43979584) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide
PubChem CID43979584
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C20H19N3O5S/c1-5-9-22-15-10-16(27-3)17(28-4)11-18(15)29-20(22)21-19(24)13-7-6-8-14(12(13)2)23(25)26/h5-8,10-11H,1,9H2,2-4H3/b21-20-
InChIKeyRTHLLQURMIQSDE-MRCUWXFGSA-N
XLogP3.86
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 40508854
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3459558
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41016439
2,3-dimethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508397
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4,5-dimethoxy-2-nitrobenzamide
CID 43942954
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 18572828
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide
CID 40889710
3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851755
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
CID 41126847
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 40508949
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937513
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 18572808

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide (CID 43979584) is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide is C=CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2C)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide?
The InChIKey is RTHLLQURMIQSDE-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-5-9-22-15-10-16(27-3)17(28-4)11-18(15)29-20(22)21-19(24)13-7-6-8-14(12(13)2)23(25)26/h5-8,10-11H,1,9H2,2-4H3/b21-20-.
What are the key properties of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide?
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide has a molecular weight of 413.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 43979584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).