methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

C18H14ClN3O5S — CID 43941017

IUPACmethyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccccc2Cl)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H14ClN3O5S/c1-27-17(24)10-21-14-7-6-12(22(25)26)9-15(14)28-18(21)20-16(23)8-11-4-2-3-5-13(11)19/h2-7,9H,8,10H2,1H3/b20-18-
InChIKeyMRDVLKNOEJOGON-ZZEZOPTASA-N
MW419.85 g/mol
LogP3.11
Rot. Bonds5

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

methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941017) has the molecular formula C18H14ClN3O5S and a molecular weight of 419.85 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID43941017
Molecular FormulaC18H14ClN3O5S
Molecular Weight419.85 g/mol
Exact Mass419.03
IUPAC Namemethyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccccc2Cl)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H14ClN3O5S/c1-27-17(24)10-21-14-7-6-12(22(25)26)9-15(14)28-18(21)20-16(23)8-11-4-2-3-5-13(11)19/h2-7,9H,8,10H2,1H3/b20-18-
InChIKeyMRDVLKNOEJOGON-ZZEZOPTASA-N
XLogP3.11
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 53.11
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 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 43940990
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4995586
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940936
methyl 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16912839
methyl 2-[2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939830
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4999888
methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851451
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16848345
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-[6-nitro-2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939968
methyl 2-[2-(4-fluorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4276060

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 43941017) is methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccccc2Cl)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is MRDVLKNOEJOGON-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H14ClN3O5S/c1-27-17(24)10-21-14-7-6-12(22(25)26)9-15(14)28-18(21)20-16(23)8-11-4-2-3-5-13(11)19/h2-7,9H,8,10H2,1H3/b20-18-.
What are the key properties of methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 419.85 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).