2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide

C20H21ClN2O3S — CID 40697668

IUPAC2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
SMILESCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H21ClN2O3S/c1-13-10-17-18(11-14(13)2)27-20(23(17)8-9-25-3)22-19(24)12-26-16-6-4-15(21)5-7-16/h4-7,10-11H,8-9,12H2,1-3H3/b22-20-
InChIKeyPGYQVUBQTDAEFW-XDOYNYLZSA-N
MW404.92 g/mol
LogP4.13
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide

2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 40697668) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID40697668
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
SMILESCOCCn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H21ClN2O3S/c1-13-10-17-18(11-14(13)2)27-20(23(17)8-9-25-3)22-19(24)12-26-16-6-4-15(21)5-7-16/h4-7,10-11H,8-9,12H2,1-3H3/b22-20-
InChIKeyPGYQVUBQTDAEFW-XDOYNYLZSA-N
XLogP4.13
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 3562327
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenoxy)acetamide
CID 43937829
3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102103
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenoxy)acetamide
CID 43938018
2-(4-chlorophenoxy)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
CID 40508911
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 4650559
2,5-dichloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048204
2-(2,4-dichlorophenoxy)-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 4121652
2-(4-methylphenoxy)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43980196
2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41342748
2-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048157
2-(4-chlorophenoxy)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43984884

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide (CID 40697668) is 2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide is COCCn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is PGYQVUBQTDAEFW-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-13-10-17-18(11-14(13)2)27-20(23(17)8-9-25-3)22-19(24)12-26-16-6-4-15(21)5-7-16/h4-7,10-11H,8-9,12H2,1-3H3/b22-20-.
What are the key properties of 2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide?
2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 404.92 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 40697668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).