N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide

C19H20N2O4S2 — CID 16799516

IUPACN-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide
SMILESCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(C)cc2)sc2cccc(OC)c21
InChIInChI=1S/C19H20N2O4S2/c1-4-21-18-15(25-3)6-5-7-16(18)26-19(21)20-17(22)12-27(23,24)14-10-8-13(2)9-11-14/h5-11H,4,12H2,1-3H3/b20-19-
InChIKeyQOJRAUBAQHFXFY-VXPUYCOJSA-N
MW404.51 g/mol
LogP2.94
Rot. Bonds5

About N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide

N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide (PubChem CID 16799516) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide
PubChem CID16799516
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC NameN-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide
SMILESCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(C)cc2)sc2cccc(OC)c21
InChIInChI=1S/C19H20N2O4S2/c1-4-21-18-15(25-3)6-5-7-16(18)26-19(21)20-17(22)12-27(23,24)14-10-8-13(2)9-11-14/h5-11H,4,12H2,1-3H3/b20-19-
InChIKeyQOJRAUBAQHFXFY-VXPUYCOJSA-N
XLogP2.94
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide (CID 16799516) is N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide is CCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(C)cc2)sc2cccc(OC)c21.
What is the InChIKey of N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide?
The InChIKey is QOJRAUBAQHFXFY-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-4-21-18-15(25-3)6-5-7-16(18)26-19(21)20-17(22)12-27(23,24)14-10-8-13(2)9-11-14/h5-11H,4,12H2,1-3H3/b20-19-.
What are the key properties of N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide?
N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide has a molecular weight of 404.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 16799516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).