methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate

C19H17N3O6S — CID 43939968

IUPACmethyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(C)Oc2ccccc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H17N3O6S/c1-12(28-14-6-4-3-5-7-14)18(24)20-19-21(11-17(23)27-2)15-9-8-13(22(25)26)10-16(15)29-19/h3-10,12H,11H2,1-2H3/b20-19-
InChIKeyLKPWZPSGFDTMOH-VXPUYCOJSA-N
MW415.43 g/mol
LogP2.68
Rot. Bonds6

About methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939968) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID43939968
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Namemethyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C(C)Oc2ccccc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H17N3O6S/c1-12(28-14-6-4-3-5-7-14)18(24)20-19-21(11-17(23)27-2)15-9-8-13(22(25)26)10-16(15)29-19/h3-10,12H,11H2,1-2H3/b20-19-
InChIKeyLKPWZPSGFDTMOH-VXPUYCOJSA-N
XLogP2.68
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939824
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3670469
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 43941017
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4995586
methyl 2-[2-(4-fluorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4276060
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148119
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4999888
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 5223544
methyl 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16912839
methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16937881

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate (CID 43939968) is methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C(C)Oc2ccccc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LKPWZPSGFDTMOH-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-12(28-14-6-4-3-5-7-14)18(24)20-19-21(11-17(23)27-2)15-9-8-13(22(25)26)10-16(15)29-19/h3-10,12H,11H2,1-2H3/b20-19-.
What are the key properties of methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 415.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).