methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate

C18H15N3O5S2 — CID 16851470

IUPACmethyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSc2ccccc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H15N3O5S2/c1-26-17(23)10-20-14-9-12(21(24)25)7-8-15(14)28-18(20)19-16(22)11-27-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3/b19-18-
InChIKeyPFTXWYNRBJJVQV-HNENSFHCSA-N
MW417.47 g/mol
LogP3.00
Rot. Bonds6

About methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851470) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16851470
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Namemethyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSc2ccccc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H15N3O5S2/c1-26-17(23)10-20-14-9-12(21(24)25)7-8-15(14)28-18(20)19-16(22)11-27-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3/b19-18-
InChIKeyPFTXWYNRBJJVQV-HNENSFHCSA-N
XLogP3.00
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.00
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'}

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Related Compounds

methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851451
methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697712
methyl 2-[2-(2,2-dimethylpropanoylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851439
methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 16851438
methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851532
methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851481
methyl 2-[2-(2-fluorobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851443
methyl 2-[2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939830
2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850924
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide
CID 16850918
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 16851470) is methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CSc2ccccc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is PFTXWYNRBJJVQV-HNENSFHCSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c1-26-17(23)10-20-14-9-12(21(24)25)7-8-15(14)28-18(20)19-16(22)11-27-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3/b19-18-.
What are the key properties of methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 417.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).