N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide

C16H13Cl2N3O5S — CID 41202706

IUPACN-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C16H13Cl2N3O5S/c1-2-25-6-5-20-14-10(18)7-9(17)8-12(14)27-16(20)19-15(22)11-3-4-13(26-11)21(23)24/h3-4,7-8H,2,5-6H2,1H3/b19-16-
InChIKeyVMUYIJFVGWTIPB-MNDPQUGUSA-N
MW430.27 g/mol
LogP4.29
Rot. Bonds6

About N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide

N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide (PubChem CID 41202706) has the molecular formula C16H13Cl2N3O5S and a molecular weight of 430.27 g/mol. Its IUPAC name is N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
PubChem CID41202706
Molecular FormulaC16H13Cl2N3O5S
Molecular Weight430.27 g/mol
Exact Mass429.00
IUPAC NameN-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C16H13Cl2N3O5S/c1-2-25-6-5-20-14-10(18)7-9(17)8-12(14)27-16(20)19-15(22)11-3-4-13(26-11)21(23)24/h3-4,7-8H,2,5-6H2,1H3/b19-16-
InChIKeyVMUYIJFVGWTIPB-MNDPQUGUSA-N
XLogP4.29
TPSA99.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 7153270
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 3307314
3,5-dichloro-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939049
methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4986082
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202306
(E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 43939205
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7153386
2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41202828
2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
CID 41203429
methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4144993
N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7590286
methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153670

Frequently Asked Questions

What is the IUPAC name of N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide (CID 41202706) is N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide is CCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide?
The InChIKey is VMUYIJFVGWTIPB-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H13Cl2N3O5S/c1-2-25-6-5-20-14-10(18)7-9(17)8-12(14)27-16(20)19-15(22)11-3-4-13(26-11)21(23)24/h3-4,7-8H,2,5-6H2,1H3/b19-16-.
What are the key properties of N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide?
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide has a molecular weight of 430.27 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 41202706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).