(E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide

C21H22N2O5S — CID 43979469

IUPAC(E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2C)cc1OC
InChIInChI=1S/C21H22N2O5S/c1-23-14-11-17(27-4)18(28-5)12-19(14)29-21(23)22-20(24)9-7-13-6-8-15(25-2)16(10-13)26-3/h6-12H,1-5H3/b9-7+,22-21-
InChIKeyCCBADUVOAZHFML-VXNBGWSWSA-N
MW414.48 g/mol
LogP3.41
Rot. Bonds6

About (E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 43979469) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is (E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID43979469
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name(E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2C)cc1OC
InChIInChI=1S/C21H22N2O5S/c1-23-14-11-17(27-4)18(28-5)12-19(14)29-21(23)22-20(24)9-7-13-6-8-15(25-2)16(10-13)26-3/h6-12H,1-5H3/b9-7+,22-21-
InChIKeyCCBADUVOAZHFML-VXNBGWSWSA-N
XLogP3.41
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74908928
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 43980346
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74691431
(Z)-3-(1,3-benzodioxol-5-yl)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
CID 43978490
(Z)-3-(3,4-dimethoxyphenyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 43945249
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74711526
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74711528
(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 41092184
(E)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 40694734
4-chloro-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508845
N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 40509023
N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 40509040

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 43979469) is (E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2C)cc1OC.
What is the InChIKey of (E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is CCBADUVOAZHFML-VXNBGWSWSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-23-14-11-17(27-4)18(28-5)12-19(14)29-21(23)22-20(24)9-7-13-6-8-15(25-2)16(10-13)26-3/h6-12H,1-5H3/b9-7+,22-21-.
What are the key properties of (E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 414.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 43979469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).