(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide

C20H20N2O4S — CID 100537200

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESCCn1c(=O)sc2cc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)ccc21
InChIInChI=1S/C20H20N2O4S/c1-4-22-15-8-7-14(12-18(15)27-20(22)24)21-19(23)10-6-13-5-9-16(25-2)17(11-13)26-3/h5-12H,4H2,1-3H3,(H,21,23)/b10-6+
InChIKeyLBYGXFDTCOBSKX-UXBLZVDNSA-N
MW384.46 g/mol
LogP3.75
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide (PubChem CID 100537200) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide
PubChem CID100537200
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESCCn1c(=O)sc2cc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)ccc21
InChIInChI=1S/C20H20N2O4S/c1-4-22-15-8-7-14(12-18(15)27-20(22)24)21-19(23)10-6-13-5-9-16(25-2)17(11-13)26-3/h5-12H,4H2,1-3H3,(H,21,23)/b10-6+
InChIKeyLBYGXFDTCOBSKX-UXBLZVDNSA-N
XLogP3.75
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-(3,4-dimethoxyphenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 2676703
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 22577353
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
(E)-N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 967235
N-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 5102222
(E)-N-[1,3-diethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 175673353
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650
(E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 1107601

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide (CID 100537200) is (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide is CCn1c(=O)sc2cc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)ccc21.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide?
The InChIKey is LBYGXFDTCOBSKX-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-4-22-15-8-7-14(12-18(15)27-20(22)24)21-19(23)10-6-13-5-9-16(25-2)17(11-13)26-3/h5-12H,4H2,1-3H3,(H,21,23)/b10-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide has a molecular weight of 384.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)prop-2-enamide is sourced from PubChem (CID 100537200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).