methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

C24H26N4O6S — CID 43938427

IUPACmethyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C24H26N4O6S/c1-33-13-12-27-19-9-7-17(23(30)34-2)15-21(19)35-24(27)25-22(29)16-6-8-18(20(14-16)28(31)32)26-10-4-3-5-11-26/h6-9,14-15H,3-5,10-13H2,1-2H3/b25-24-
InChIKeyZREWSOLAKPLGAZ-IZHYLOQSSA-N
MW498.56 g/mol
LogP3.78
Rot. Bonds7

About methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 43938427) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID43938427
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Namemethyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C24H26N4O6S/c1-33-13-12-27-19-9-7-17(23(30)34-2)15-21(19)35-24(27)25-22(29)16-6-8-18(20(14-16)28(31)32)26-10-4-3-5-11-26/h6-9,14-15H,3-5,10-13H2,1-2H3/b25-24-
InChIKeyZREWSOLAKPLGAZ-IZHYLOQSSA-N
XLogP3.78
TPSA116.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43940929
methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941390
methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4144993
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide
CID 43978974
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-morpholin-4-yl-3-nitrobenzamide
CID 43938185
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3435258
3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 43943575
methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4177376
methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4613471
methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121043363
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
CID 43945835
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 43938427) is methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZREWSOLAKPLGAZ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-33-13-12-27-19-9-7-17(23(30)34-2)15-21(19)35-24(27)25-22(29)16-6-8-18(20(14-16)28(31)32)26-10-4-3-5-11-26/h6-9,14-15H,3-5,10-13H2,1-2H3/b25-24-.
What are the key properties of methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43938427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).