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

C15H17N3O5S — CID 16851438

IUPACmethyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCCCC(=O)/N=c1\sc2ccc([N+](=O)[O-])cc2n1CC(=O)OC
InChIInChI=1S/C15H17N3O5S/c1-3-4-5-13(19)16-15-17(9-14(20)23-2)11-8-10(18(21)22)6-7-12(11)24-15/h6-8H,3-5,9H2,1-2H3/b16-15-
InChIKeyVJOBRSOLVJTTGA-NXVVXOECSA-N
MW351.38 g/mol
LogP2.40
Rot. Bonds6

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

methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate (PubChem CID 16851438) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
PubChem CID16851438
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Namemethyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCCCC(=O)/N=c1\sc2ccc([N+](=O)[O-])cc2n1CC(=O)OC
InChIInChI=1S/C15H17N3O5S/c1-3-4-5-13(19)16-15-17(9-14(20)23-2)11-8-10(18(21)22)6-7-12(11)24-15/h6-8H,3-5,9H2,1-2H3/b16-15-
InChIKeyVJOBRSOLVJTTGA-NXVVXOECSA-N
XLogP2.40
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.40
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-dimethylpropanoylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851439
methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851473
methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851470
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-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851532
methyl 2-[2-(4-bromobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851382
ethyl 2-[5-nitro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 16851631
methyl 2-[2-(2-fluorobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851443
methyl 2-[2-(4-methylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851490
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372
methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3650724

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate (CID 16851438) is methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate is CCCCC(=O)/N=c1\sc2ccc([N+](=O)[O-])cc2n1CC(=O)OC.
What is the InChIKey of methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate?
The InChIKey is VJOBRSOLVJTTGA-NXVVXOECSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-3-4-5-13(19)16-15-17(9-14(20)23-2)11-8-10(18(21)22)6-7-12(11)24-15/h6-8H,3-5,9H2,1-2H3/b16-15-.
What are the key properties of methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate?
methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate has a molecular weight of 351.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 16851438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).