N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide

C19H18F2N2O5S2 — CID 18586199

IUPACN-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
SMILESCOCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C19H18F2N2O5S2/c1-27-8-7-23-18-15(21)9-12(20)10-16(18)29-19(23)22-17(24)11-30(25,26)14-5-3-13(28-2)4-6-14/h3-6,9-10H,7-8,11H2,1-2H3/b22-19-
InChIKeyRMLHFDASOQADQG-QOCHGBHMSA-N
MW456.49 g/mol
LogP2.54
Rot. Bonds7

About N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide

N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide (PubChem CID 18586199) has the molecular formula C19H18F2N2O5S2 and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
PubChem CID18586199
Molecular FormulaC19H18F2N2O5S2
Molecular Weight456.49 g/mol
Exact Mass456.06
IUPAC NameN-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
SMILESCOCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C19H18F2N2O5S2/c1-27-8-7-23-18-15(21)9-12(20)10-16(18)29-19(23)22-17(24)11-30(25,26)14-5-3-13(28-2)4-6-14/h3-6,9-10H,7-8,11H2,1-2H3/b22-19-
InChIKeyRMLHFDASOQADQG-QOCHGBHMSA-N
XLogP2.54
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide?
The IUPAC name of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide (CID 18586199) is N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide.
What is the SMILES notation for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide?
The canonical SMILES for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide is COCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide?
The InChIKey is RMLHFDASOQADQG-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18F2N2O5S2/c1-27-8-7-23-18-15(21)9-12(20)10-16(18)29-19(23)22-17(24)11-30(25,26)14-5-3-13(28-2)4-6-14/h3-6,9-10H,7-8,11H2,1-2H3/b22-19-.
What are the key properties of N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide?
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide has a molecular weight of 456.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide is sourced from PubChem (CID 18586199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).