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

C18H20F2N2O3S — CID 4097452

IUPACethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCCCC2)sc2cc(F)cc(F)c21
InChIInChI=1S/C18H20F2N2O3S/c1-2-25-15(23)10-22-16-13(20)8-12(19)9-14(16)26-18(22)21-17(24)11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3/b21-18-
InChIKeyJUUPFWUKQOTYEV-UZYVYHOESA-N
MW382.43 g/mol
LogP3.55
Rot. Bonds4

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

ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4097452) has the molecular formula C18H20F2N2O3S and a molecular weight of 382.43 g/mol. Its IUPAC name is ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID4097452
Molecular FormulaC18H20F2N2O3S
Molecular Weight382.43 g/mol
Exact Mass382.12
IUPAC Nameethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCCCC2)sc2cc(F)cc(F)c21
InChIInChI=1S/C18H20F2N2O3S/c1-2-25-15(23)10-22-16-13(20)8-12(19)9-14(16)26-18(22)21-17(24)11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3/b21-18-
InChIKeyJUUPFWUKQOTYEV-UZYVYHOESA-N
XLogP3.55
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

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-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4651625
ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41166262
ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4097194
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4126300
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 4152860
ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4518504
ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940690
ethyl 2-[4-fluoro-2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862161
ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3307315
ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16862160

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (CID 4097452) is ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C2CCCCC2)sc2cc(F)cc(F)c21.
What is the InChIKey of ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is JUUPFWUKQOTYEV-UZYVYHOESA-N. The full InChI is InChI=1S/C18H20F2N2O3S/c1-2-25-15(23)10-22-16-13(20)8-12(19)9-14(16)26-18(22)21-17(24)11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3/b21-18-.
What are the key properties of ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 382.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(cyclohexanecarbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4097452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).