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

C19H17N3O5S — CID 16851554

IUPACethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(C)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H17N3O5S/c1-3-27-17(23)11-21-15-10-14(22(25)26)7-8-16(15)28-19(21)20-18(24)13-6-4-5-12(2)9-13/h4-10H,3,11H2,1-2H3/b20-19-
InChIKeyQPRXNUKCCVVRTD-VXPUYCOJSA-N
MW399.43 g/mol
LogP3.22
Rot. Bonds5

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

ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851554) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16851554
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Nameethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(C)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H17N3O5S/c1-3-27-17(23)11-21-15-10-14(22(25)26)7-8-16(15)28-19(21)20-18(24)13-6-4-5-12(2)9-13/h4-10H,3,11H2,1-2H3/b20-19-
InChIKeyQPRXNUKCCVVRTD-VXPUYCOJSA-N
XLogP3.22
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.22
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
ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16851591
ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851593
ethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851664
ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851582
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 4161192
ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851586
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851198
ethyl 2-[5-nitro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 16851631

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851554) is ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(C)c2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QPRXNUKCCVVRTD-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-3-27-17(23)11-21-15-10-14(22(25)26)7-8-16(15)28-19(21)20-18(24)13-6-4-5-12(2)9-13/h4-10H,3,11H2,1-2H3/b20-19-.
What are the key properties of ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 399.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).