2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide

C17H13ClFN3O4S — CID 4186242

IUPAC2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
SMILESCOCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cccc(F)c21
InChIInChI=1S/C17H13ClFN3O4S/c1-26-8-7-21-15-13(19)3-2-4-14(15)27-17(21)20-16(23)11-9-10(22(24)25)5-6-12(11)18/h2-6,9H,7-8H2,1H3/b20-17-
InChIKeyLXCPRDKMCZEJSG-JZJYNLBNSA-N
MW409.83 g/mol
LogP3.79
Rot. Bonds5

About 2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide

2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide (PubChem CID 4186242) has the molecular formula C17H13ClFN3O4S and a molecular weight of 409.83 g/mol. Its IUPAC name is 2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
PubChem CID4186242
Molecular FormulaC17H13ClFN3O4S
Molecular Weight409.83 g/mol
Exact Mass409.03
IUPAC Name2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
SMILESCOCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cccc(F)c21
InChIInChI=1S/C17H13ClFN3O4S/c1-26-8-7-21-15-13(19)3-2-4-14(15)27-17(21)20-16(23)11-9-10(22(24)25)5-6-12(11)18/h2-6,9H,7-8H2,1H3/b20-17-
InChIKeyLXCPRDKMCZEJSG-JZJYNLBNSA-N
XLogP3.79
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 4536905
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 4051428
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 4062413
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937609
2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
CID 41203429
5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 4654105
2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4525701
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4085699
2,5-dichloro-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3330674
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
CID 41202167
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 4062411
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152719

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide (CID 4186242) is 2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide is COCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cccc(F)c21.
What is the InChIKey of 2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide?
The InChIKey is LXCPRDKMCZEJSG-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H13ClFN3O4S/c1-26-8-7-21-15-13(19)3-2-4-14(15)27-17(21)20-16(23)11-9-10(22(24)25)5-6-12(11)18/h2-6,9H,7-8H2,1H3/b20-17-.
What are the key properties of 2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide?
2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide has a molecular weight of 409.83 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide is sourced from PubChem (CID 4186242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).