methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate

C17H13N3O5S — CID 16851370

IUPACmethyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccccc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H13N3O5S/c1-25-15(21)10-19-13-9-12(20(23)24)7-8-14(13)26-17(19)18-16(22)11-5-3-2-4-6-11/h2-9H,10H2,1H3/b18-17-
InChIKeyQRYJRKFRQGGUHP-ZCXUNETKSA-N
MW371.37 g/mol
LogP2.53
Rot. Bonds4

About methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate

methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate (PubChem CID 16851370) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
PubChem CID16851370
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Namemethyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccccc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H13N3O5S/c1-25-15(21)10-19-13-9-12(20(23)24)7-8-14(13)26-17(19)18-16(22)11-5-3-2-4-6-11/h2-9H,10H2,1H3/b18-17-
InChIKeyQRYJRKFRQGGUHP-ZCXUNETKSA-N
XLogP2.53
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.53
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-(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-fluorobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851443
methyl 2-[2-(2,2-dimethylpropanoylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851439
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
methyl 2-[5-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851514
methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851481
methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3670469
methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851470
methyl 2-[2-(4-fluorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4276060
ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851554

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate (CID 16851370) is methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate is COC(=O)Cn1/c(=N/C(=O)c2ccccc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate?
The InChIKey is QRYJRKFRQGGUHP-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-25-15(21)10-19-13-9-12(20(23)24)7-8-14(13)26-17(19)18-16(22)11-5-3-2-4-6-11/h2-9H,10H2,1H3/b18-17-.
What are the key properties of methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate?
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate has a molecular weight of 371.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 16851370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).