ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate

C22H16F2N2O3S — CID 4097194

IUPACethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(F)cc(F)c21
InChIInChI=1S/C22H16F2N2O3S/c1-2-29-19(27)12-26-20-17(24)10-14(23)11-18(20)30-22(26)25-21(28)16-9-5-7-13-6-3-4-8-15(13)16/h3-11H,2,12H2,1H3/b25-22-
InChIKeyOZYRRORHRNVTFW-LVWGJNHUSA-N
MW426.44 g/mol
LogP4.44
Rot. Bonds4

About ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 4097194) has the molecular formula C22H16F2N2O3S and a molecular weight of 426.44 g/mol. Its IUPAC name is ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID4097194
Molecular FormulaC22H16F2N2O3S
Molecular Weight426.44 g/mol
Exact Mass426.08
IUPAC Nameethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(F)cc(F)c21
InChIInChI=1S/C22H16F2N2O3S/c1-2-29-19(27)12-26-20-17(24)10-14(23)11-18(20)30-22(26)25-21(28)16-9-5-7-13-6-3-4-8-15(13)16/h3-11H,2,12H2,1H3/b25-22-
InChIKeyOZYRRORHRNVTFW-LVWGJNHUSA-N
XLogP4.44
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3307315
ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204310
ethyl 2-[4,6-difluoro-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4651625
methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 4142753
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 3332228
ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940690
ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41166262
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4126300
ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4518504
ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204287
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5215098
ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4097452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 4097194) is ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(F)cc(F)c21.
What is the InChIKey of ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OZYRRORHRNVTFW-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H16F2N2O3S/c1-2-29-19(27)12-26-20-17(24)10-14(23)11-18(20)30-22(26)25-21(28)16-9-5-7-13-6-3-4-8-15(13)16/h3-11H,2,12H2,1H3/b25-22-.
What are the key properties of ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 426.44 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4097194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).