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

C19H16F2N2O5S2 — CID 41166262

IUPACethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C19H16F2N2O5S2/c1-3-28-16(24)10-23-17-14(21)8-12(20)9-15(17)29-19(23)22-18(25)11-4-6-13(7-5-11)30(2,26)27/h4-9H,3,10H2,1-2H3/b22-19-
InChIKeyONNWBBYAPLAUDM-QOCHGBHMSA-N
MW454.48 g/mol
LogP2.69
Rot. Bonds5

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

ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41166262) has the molecular formula C19H16F2N2O5S2 and a molecular weight of 454.48 g/mol. Its IUPAC name is ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41166262
Molecular FormulaC19H16F2N2O5S2
Molecular Weight454.48 g/mol
Exact Mass454.05
IUPAC Nameethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C19H16F2N2O5S2/c1-3-28-16(24)10-23-17-14(21)8-12(20)9-15(17)29-19(23)22-18(25)11-4-6-13(7-5-11)30(2,26)27/h4-9H,3,10H2,1-2H3/b22-19-
InChIKeyONNWBBYAPLAUDM-QOCHGBHMSA-N
XLogP2.69
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952242
methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 4142753
ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 5180068
ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4518504
ethyl 2-[4,6-difluoro-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4601448
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4133478
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-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4651625
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 3332228
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148897
ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4097194
methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4142713

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41166262) is ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ONNWBBYAPLAUDM-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16F2N2O5S2/c1-3-28-16(24)10-23-17-14(21)8-12(20)9-15(17)29-19(23)22-18(25)11-4-6-13(7-5-11)30(2,26)27/h4-9H,3,10H2,1-2H3/b22-19-.
What are the key properties of ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 454.48 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41166262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).