N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide

C20H22N2O4S — CID 5182833

IUPACN-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
SMILESCOCCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(OC)ccc21
InChIInChI=1S/C20H22N2O4S/c1-24-13-11-22-17-9-8-16(25-2)14-18(17)27-20(22)21-19(23)10-12-26-15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3/b21-20-
InChIKeyJBVLNALKVGMXTF-MRCUWXFGSA-N
MW386.47 g/mol
LogP3.25
Rot. Bonds8

About N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide

N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide (PubChem CID 5182833) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
PubChem CID5182833
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
SMILESCOCCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(OC)ccc21
InChIInChI=1S/C20H22N2O4S/c1-24-13-11-22-17-9-8-16(25-2)14-18(17)27-20(22)21-19(23)10-12-26-15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3/b21-20-
InChIKeyJBVLNALKVGMXTF-MRCUWXFGSA-N
XLogP3.25
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide?
The IUPAC name of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide (CID 5182833) is N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide.
What is the SMILES notation for N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide?
The canonical SMILES for N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide is COCCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(OC)ccc21.
What is the InChIKey of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide?
The InChIKey is JBVLNALKVGMXTF-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-24-13-11-22-17-9-8-16(25-2)14-18(17)27-20(22)21-19(23)10-12-26-15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3/b21-20-.
What are the key properties of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide?
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide has a molecular weight of 386.47 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide is sourced from PubChem (CID 5182833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).