methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate

C18H17N3O7S — CID 4986082

IUPACmethyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H17N3O7S/c1-3-27-9-8-20-12-5-4-11(17(23)26-2)10-14(12)29-18(20)19-16(22)13-6-7-15(28-13)21(24)25/h4-7,10H,3,8-9H2,1-2H3/b19-18-
InChIKeyXPTKDMWTIXJFSZ-HNENSFHCSA-N
MW419.42 g/mol
LogP2.77
Rot. Bonds7

About methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4986082) has the molecular formula C18H17N3O7S and a molecular weight of 419.42 g/mol. Its IUPAC name is methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID4986082
Molecular FormulaC18H17N3O7S
Molecular Weight419.42 g/mol
Exact Mass419.08
IUPAC Namemethyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H17N3O7S/c1-3-27-9-8-20-12-5-4-11(17(23)26-2)10-14(12)29-18(20)19-16(22)13-6-7-15(28-13)21(24)25/h4-7,10H,3,8-9H2,1-2H3/b19-18-
InChIKeyXPTKDMWTIXJFSZ-HNENSFHCSA-N
XLogP2.77
TPSA126.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4144993
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 41202706
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 3307314
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 7153270
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386
methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 5081786
methyl 2-(2,6-dimethoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060413
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
methyl 2-[2-(4-chlorophenyl)acetyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 16912297
methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938152
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
CID 5068202

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate (CID 4986082) is methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is XPTKDMWTIXJFSZ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O7S/c1-3-27-9-8-20-12-5-4-11(17(23)26-2)10-14(12)29-18(20)19-16(22)13-6-7-15(28-13)21(24)25/h4-7,10H,3,8-9H2,1-2H3/b19-18-.
What are the key properties of methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 419.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4986082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).