N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide

C20H21ClN2O3S — CID 40700401

IUPACN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(CC(=O)/N=c2\sc3cc(Cl)ccc3n2CCOC)cc1
InChIInChI=1S/C20H21ClN2O3S/c1-3-26-16-7-4-14(5-8-16)12-19(24)22-20-23(10-11-25-2)17-9-6-15(21)13-18(17)27-20/h4-9,13H,3,10-12H2,1-2H3/b22-20-
InChIKeyVTNCALGWLWUKQU-XDOYNYLZSA-N
MW404.92 g/mol
LogP4.07
Rot. Bonds7

About N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide (PubChem CID 40700401) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide
PubChem CID40700401
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC NameN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(CC(=O)/N=c2\sc3cc(Cl)ccc3n2CCOC)cc1
InChIInChI=1S/C20H21ClN2O3S/c1-3-26-16-7-4-14(5-8-16)12-19(24)22-20-23(10-11-25-2)17-9-6-15(21)13-18(17)27-20/h4-9,13H,3,10-12H2,1-2H3/b22-20-
InChIKeyVTNCALGWLWUKQU-XDOYNYLZSA-N
XLogP4.07
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 3618878
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912282
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenoxy)acetamide
CID 43937829
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912387
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide
CID 41019322
2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41342638
methyl 2-[2-(4-chlorophenyl)acetyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 16912297
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 3392087
3-chloro-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4108323
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-naphthalen-1-ylacetamide
CID 3597232
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
CID 16912988

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide?
The IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide (CID 40700401) is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide?
The canonical SMILES for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide is CCOc1ccc(CC(=O)/N=c2\sc3cc(Cl)ccc3n2CCOC)cc1.
What is the InChIKey of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide?
The InChIKey is VTNCALGWLWUKQU-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-3-26-16-7-4-14(5-8-16)12-19(24)22-20-23(10-11-25-2)17-9-6-15(21)13-18(17)27-20/h4-9,13H,3,10-12H2,1-2H3/b22-20-.
What are the key properties of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide?
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide has a molecular weight of 404.92 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 40700401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).