methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C20H13FN2O5S — CID 4296613

IUPACmethyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(F)ccc21
InChIInChI=1S/C20H13FN2O5S/c1-27-17(24)9-23-14-7-6-11(21)8-16(14)29-20(23)22-19(26)13-10-28-15-5-3-2-4-12(15)18(13)25/h2-8,10H,9H2,1H3/b22-20-
InChIKeyUFJBKRLKQWFTHS-XDOYNYLZSA-N
MW412.40 g/mol
LogP2.86
Rot. Bonds3

About methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4296613) has the molecular formula C20H13FN2O5S and a molecular weight of 412.40 g/mol. Its IUPAC name is methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4296613
Molecular FormulaC20H13FN2O5S
Molecular Weight412.40 g/mol
Exact Mass412.05
IUPAC Namemethyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(F)ccc21
InChIInChI=1S/C20H13FN2O5S/c1-27-17(24)9-23-14-7-6-11(21)8-16(14)29-20(23)22-19(26)13-10-28-15-5-3-2-4-12(15)18(13)25/h2-8,10H,9H2,1H3/b22-20-
InChIKeyUFJBKRLKQWFTHS-XDOYNYLZSA-N
XLogP2.86
TPSA90.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007151
methyl 2-[4,6-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204916
methyl 2-[5,7-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16801192
methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153697
methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204917
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
CID 4106125
methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204912
methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5222238
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 43979320
ethyl 2-[2-(4-oxochromene-3-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006656
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 4106571
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 41134445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4296613) is methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(F)ccc21.
What is the InChIKey of methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UFJBKRLKQWFTHS-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H13FN2O5S/c1-27-17(24)9-23-14-7-6-11(21)8-16(14)29-20(23)22-19(26)13-10-28-15-5-3-2-4-12(15)18(13)25/h2-8,10H,9H2,1H3/b22-20-.
What are the key properties of methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 412.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4296613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).