N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

C19H25N3O5S2 — CID 4615957

IUPACN-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)N1CCCC1)n2CC
InChIInChI=1S/C19H25N3O5S2/c1-3-22-15-8-7-14(27-4-2)11-16(15)28-19(22)20-17(23)12-29(25,26)13-18(24)21-9-5-6-10-21/h7-8,11H,3-6,9-10,12-13H2,1-2H3/b20-19-
InChIKeyHCRILTFCPBVOGG-VXPUYCOJSA-N
MW439.56 g/mol
LogP1.59
Rot. Bonds7

About N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (PubChem CID 4615957) has the molecular formula C19H25N3O5S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
PubChem CID4615957
Molecular FormulaC19H25N3O5S2
Molecular Weight439.56 g/mol
Exact Mass439.12
IUPAC NameN-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)N1CCCC1)n2CC
InChIInChI=1S/C19H25N3O5S2/c1-3-22-15-8-7-14(27-4-2)11-16(15)28-19(22)20-17(23)12-29(25,26)13-18(24)21-9-5-6-10-21/h7-8,11H,3-6,9-10,12-13H2,1-2H3/b20-19-
InChIKeyHCRILTFCPBVOGG-VXPUYCOJSA-N
XLogP1.59
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4559034
ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate
CID 3434525
ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3637726
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4113158
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 5056392
methyl 2-[6-ethoxy-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3669065
ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3472623
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3335499
ethyl 2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4169276
methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4692597
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4606162
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetamide
CID 4609221

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The IUPAC name of N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (CID 4615957) is N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.
What is the SMILES notation for N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The canonical SMILES for N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is CCOc1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)N1CCCC1)n2CC.
What is the InChIKey of N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The InChIKey is HCRILTFCPBVOGG-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H25N3O5S2/c1-3-22-15-8-7-14(27-4-2)11-16(15)28-19(22)20-17(23)12-29(25,26)13-18(24)21-9-5-6-10-21/h7-8,11H,3-6,9-10,12-13H2,1-2H3/b20-19-.
What are the key properties of N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide has a molecular weight of 439.56 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is sourced from PubChem (CID 4615957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).