methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C19H17FN2O3S — CID 40694517

IUPACmethyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccccc1F)n2CC(=O)OC
InChIInChI=1S/C19H17FN2O3S/c1-3-12-8-9-15-16(10-12)26-19(22(15)11-17(23)25-2)21-18(24)13-6-4-5-7-14(13)20/h4-10H,3,11H2,1-2H3/b21-19-
InChIKeyNDEUDBMXKIBATP-VZCXRCSSSA-N
MW372.42 g/mol
LogP3.32
Rot. Bonds4

About methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40694517) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40694517
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Namemethyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccccc1F)n2CC(=O)OC
InChIInChI=1S/C19H17FN2O3S/c1-3-12-8-9-15-16(10-12)26-19(22(15)11-17(23)25-2)21-18(24)13-6-4-5-7-14(13)20/h4-10H,3,11H2,1-2H3/b21-19-
InChIKeyNDEUDBMXKIBATP-VZCXRCSSSA-N
XLogP3.32
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 43984141
methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508978
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996513
ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087161
methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143
methyl 2-[2-(2-fluorobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851443
methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612260
methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40996954
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 121043821
methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40694517) is methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCc1ccc2c(c1)s/c(=N\C(=O)c1ccccc1F)n2CC(=O)OC.
What is the InChIKey of methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NDEUDBMXKIBATP-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-3-12-8-9-15-16(10-12)26-19(22(15)11-17(23)25-2)21-18(24)13-6-4-5-7-14(13)20/h4-10H,3,11H2,1-2H3/b21-19-.
What are the key properties of methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 372.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40694517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).