methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C20H15N3O5S2 — CID 41204846

IUPACmethyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cccc(C)c21
InChIInChI=1S/C20H15N3O5S2/c1-11-4-3-5-15-18(11)22(10-17(24)28-2)20(30-15)21-19(25)16-9-12-8-13(23(26)27)6-7-14(12)29-16/h3-9H,10H2,1-2H3/b21-20-
InChIKeyODMAKJPGUUWIEG-MRCUWXFGSA-N
MW441.49 g/mol
LogP4.05
Rot. Bonds4

About methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204846) has the molecular formula C20H15N3O5S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204846
Molecular FormulaC20H15N3O5S2
Molecular Weight441.49 g/mol
Exact Mass441.05
IUPAC Namemethyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cccc(C)c21
InChIInChI=1S/C20H15N3O5S2/c1-11-4-3-5-15-18(11)22(10-17(24)28-2)20(30-15)21-19(25)16-9-12-8-13(23(26)27)6-7-14(12)29-16/h3-9H,10H2,1-2H3/b21-20-
InChIKeyODMAKJPGUUWIEG-MRCUWXFGSA-N
XLogP4.05
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.05
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

ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204134
ethyl 2-[4,5-dichloro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941616
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 4051428
ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4677886
N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
CID 4140373
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5169117
methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 7153770
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41205108
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204780
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
CID 41202167

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204846) is methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cccc(C)c21.
What is the InChIKey of methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ODMAKJPGUUWIEG-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H15N3O5S2/c1-11-4-3-5-15-18(11)22(10-17(24)28-2)20(30-15)21-19(25)16-9-12-8-13(23(26)27)6-7-14(12)29-16/h3-9H,10H2,1-2H3/b21-20-.
What are the key properties of methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 441.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).