N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide

C21H17FN2O4S — CID 4625675

IUPACN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(F)ccc21
InChIInChI=1S/C21H17FN2O4S/c1-2-27-10-9-24-16-8-7-14(22)12-18(16)29-21(24)23-19(25)15-11-13-5-3-4-6-17(13)28-20(15)26/h3-8,11-12H,2,9-10H2,1H3/b23-21-
InChIKeyXOKNFEQZABEUIS-LNVKXUELSA-N
MW412.44 g/mol
LogP3.73
Rot. Bonds5

About N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide (PubChem CID 4625675) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide
PubChem CID4625675
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC NameN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(F)ccc21
InChIInChI=1S/C21H17FN2O4S/c1-2-27-10-9-24-16-8-7-14(22)12-18(16)29-21(24)23-19(25)15-11-13-5-3-4-6-17(13)28-20(15)26/h3-8,11-12H,2,9-10H2,1H3/b23-21-
InChIKeyXOKNFEQZABEUIS-LNVKXUELSA-N
XLogP3.73
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984891
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4106625
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984493
4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4671209
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 43938254
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]quinoxaline-2-carboxamide
CID 43938262
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 4109963
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4189405
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 3446585
ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4138059
4-(dimethylamino)-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4685853
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 4551079

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide (CID 4625675) is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide is CCOCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(F)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide?
The InChIKey is XOKNFEQZABEUIS-LNVKXUELSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-2-27-10-9-24-16-8-7-14(22)12-18(16)29-21(24)23-19(25)15-11-13-5-3-4-6-17(13)28-20(15)26/h3-8,11-12H,2,9-10H2,1H3/b23-21-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide?
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4625675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).