methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C21H21N3O5S — CID 40996954

IUPACmethyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccccc1[N+](=O)[O-])n2CC(=O)OC
InChIInChI=1S/C21H21N3O5S/c1-3-4-7-14-10-11-17-18(12-14)30-21(23(17)13-19(25)29-2)22-20(26)15-8-5-6-9-16(15)24(27)28/h5-6,8-12H,3-4,7,13H2,1-2H3/b22-21-
InChIKeyXULZRNVWETUZTH-DQRAZIAOSA-N
MW427.48 g/mol
LogP3.87
Rot. Bonds7

About methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40996954) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40996954
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccccc1[N+](=O)[O-])n2CC(=O)OC
InChIInChI=1S/C21H21N3O5S/c1-3-4-7-14-10-11-17-18(12-14)30-21(23(17)13-19(25)29-2)22-20(26)15-8-5-6-9-16(15)24(27)28/h5-6,8-12H,3-4,7,13H2,1-2H3/b22-21-
InChIKeyXULZRNVWETUZTH-DQRAZIAOSA-N
XLogP3.87
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
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

methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612260
methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7525007
methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941390
methyl 2-[2-(2-nitrobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006692
ethyl 2-[6-fluoro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4198303
methyl 2-[6-butyl-2-(5-chlorothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40996668
methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40997015
methyl 2-[6-butyl-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43980878
methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694517
methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941370
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 5157855
methyl 3-methyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5203688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40996954) is methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccccc1[N+](=O)[O-])n2CC(=O)OC.
What is the InChIKey of methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XULZRNVWETUZTH-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-3-4-7-14-10-11-17-18(12-14)30-21(23(17)13-19(25)29-2)22-20(26)15-8-5-6-9-16(15)24(27)28/h5-6,8-12H,3-4,7,13H2,1-2H3/b22-21-.
What are the key properties of methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 427.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40996954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).