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

C18H15N3O5S — CID 16851372

IUPACmethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc(C)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H15N3O5S/c1-11-4-3-5-12(8-11)17(23)19-18-20(10-16(22)26-2)14-9-13(21(24)25)6-7-15(14)27-18/h3-9H,10H2,1-2H3/b19-18-
InChIKeyLGWOHGCUEZEFIP-HNENSFHCSA-N
MW385.40 g/mol
LogP2.83
Rot. Bonds4

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

methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851372) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16851372
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Namemethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc(C)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H15N3O5S/c1-11-4-3-5-12(8-11)17(23)19-18-20(10-16(22)26-2)14-9-13(21(24)25)6-7-15(14)27-18/h3-9H,10H2,1-2H3/b19-18-
InChIKeyLGWOHGCUEZEFIP-HNENSFHCSA-N
XLogP2.83
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.83
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

ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851554
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
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-(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-(2,2-dimethylpropanoylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851439
methyl 2-[2-(2-fluorobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851443
ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16851591
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
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 4161192

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851372) is methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(C)c2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LGWOHGCUEZEFIP-HNENSFHCSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-11-4-3-5-12(8-11)17(23)19-18-20(10-16(22)26-2)14-9-13(21(24)25)6-7-15(14)27-18/h3-9H,10H2,1-2H3/b19-18-.
What are the key properties of methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 385.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).