N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide

C21H22N2O5S — CID 43979566

IUPACN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
SMILESC=CCn1/c(=N/C(=O)COc2cccc(OC)c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H22N2O5S/c1-5-9-23-16-11-17(26-3)18(27-4)12-19(16)29-21(23)22-20(24)13-28-15-8-6-7-14(10-15)25-2/h5-8,10-12H,1,9,13H2,2-4H3/b22-21-
InChIKeyOWEPVRVMXKXBRF-DQRAZIAOSA-N
MW414.48 g/mol
LogP3.42
Rot. Bonds8

About N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide (PubChem CID 43979566) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
PubChem CID43979566
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
SMILESC=CCn1/c(=N/C(=O)COc2cccc(OC)c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H22N2O5S/c1-5-9-23-16-11-17(26-3)18(27-4)12-19(16)29-21(23)22-20(24)13-28-15-8-6-7-14(10-15)25-2/h5-8,10-12H,1,9,13H2,2-4H3/b22-21-
InChIKeyOWEPVRVMXKXBRF-DQRAZIAOSA-N
XLogP3.42
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
CID 43980311
methyl 2-[5,6-dimethoxy-2-[2-(3-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979513
2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 43943140
N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 40509040
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide
CID 43980291
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide
CID 43942771
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 40694778
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 40508949
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5223678
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 40509046
2-(4-methoxyphenoxy)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943061
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 3438719

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide?
The IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide (CID 43979566) is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide?
The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide is C=CCn1/c(=N/C(=O)COc2cccc(OC)c2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide?
The InChIKey is OWEPVRVMXKXBRF-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-5-9-23-16-11-17(26-3)18(27-4)12-19(16)29-21(23)22-20(24)13-28-15-8-6-7-14(10-15)25-2/h5-8,10-12H,1,9,13H2,2-4H3/b22-21-.
What are the key properties of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide?
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide has a molecular weight of 414.48 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide is sourced from PubChem (CID 43979566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).