N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide

C18H23N3O4S2 — CID 4318954

IUPACN-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
SMILESCOCCn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2ccccc21
InChIInChI=1S/C18H23N3O4S2/c1-24-9-8-21-14-4-2-3-5-15(14)27-18(21)19-16(22)12-26-13-17(23)20-6-10-25-11-7-20/h2-5H,6-13H2,1H3/b19-18-
InChIKeyNIIGMBHVKKAWEM-HNENSFHCSA-N
MW409.53 g/mol
LogP1.37
Rot. Bonds7

About N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide

N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide (PubChem CID 4318954) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
PubChem CID4318954
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC NameN-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
SMILESCOCCn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2ccccc21
InChIInChI=1S/C18H23N3O4S2/c1-24-9-8-21-14-4-2-3-5-15(14)27-18(21)19-16(22)12-26-13-17(23)20-6-10-25-11-7-20/h2-5H,6-13H2,1H3/b19-18-
InChIKeyNIIGMBHVKKAWEM-HNENSFHCSA-N
XLogP1.37
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The IUPAC name of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide (CID 4318954) is N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide is COCCn1/c(=N/C(=O)CSCC(=O)N2CCOCC2)sc2ccccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The InChIKey is NIIGMBHVKKAWEM-HNENSFHCSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-24-9-8-21-14-4-2-3-5-15(14)27-18(21)19-16(22)12-26-13-17(23)20-6-10-25-11-7-20/h2-5H,6-13H2,1H3/b19-18-.
What are the key properties of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide has a molecular weight of 409.53 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide is sourced from PubChem (CID 4318954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).