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

C18H15N3O5S2 — CID 16851481

IUPACmethyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccccc2SC)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H15N3O5S2/c1-26-16(22)10-20-13-9-11(21(24)25)7-8-15(13)28-18(20)19-17(23)12-5-3-4-6-14(12)27-2/h3-9H,10H2,1-2H3/b19-18-
InChIKeyIPTPMIUXEPPAQO-HNENSFHCSA-N
MW417.47 g/mol
LogP3.25
Rot. Bonds5

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

methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851481) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16851481
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Namemethyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccccc2SC)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H15N3O5S2/c1-26-16(22)10-20-13-9-11(21(24)25)7-8-15(13)28-18(20)19-17(23)12-5-3-4-6-14(12)27-2/h3-9H,10H2,1-2H3/b19-18-
InChIKeyIPTPMIUXEPPAQO-HNENSFHCSA-N
XLogP3.25
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.25
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-(2-fluorobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851443
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
methyl 2-[5,6-dimethoxy-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951843
methyl 2-[2-(2,2-dimethylpropanoylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851439
methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851470
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372
methyl 2-[2-(4-bromobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851382
methyl 2-[2-(4-methylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851490
methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851451
methyl 2-[5-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851514
methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 16851438
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 16851302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851481) is methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccccc2SC)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IPTPMIUXEPPAQO-HNENSFHCSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c1-26-16(22)10-20-13-9-11(21(24)25)7-8-15(13)28-18(20)19-17(23)12-5-3-4-6-14(12)27-2/h3-9H,10H2,1-2H3/b19-18-.
What are the key properties of methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 417.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).