(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide

C21H22N2O5S2 — CID 19177921

IUPAC(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1OCC
InChIInChI=1S/C21H22N2O5S2/c1-4-27-17-10-6-14(12-18(17)28-5-2)7-11-20(24)23-21-22-16-9-8-15(30(3,25)26)13-19(16)29-21/h6-13H,4-5H2,1-3H3,(H,22,23,24)/b11-7+
InChIKeyUMQRXYJWJBOQHI-YRNVUSSQSA-N
MW446.55 g/mol
LogP4.15
Rot. Bonds8

About (E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 19177921) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID19177921
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1OCC
InChIInChI=1S/C21H22N2O5S2/c1-4-27-17-10-6-14(12-18(17)28-5-2)7-11-20(24)23-21-22-16-9-8-15(30(3,25)26)13-19(16)29-21/h6-13H,4-5H2,1-3H3,(H,22,23,24)/b11-7+
InChIKeyUMQRXYJWJBOQHI-YRNVUSSQSA-N
XLogP4.15
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4575832
(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2666768
(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 1220189
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212097
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766149
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 16548079
3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3568930
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590499
3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1178462

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 19177921) is (E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1OCC.
What is the InChIKey of (E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is UMQRXYJWJBOQHI-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-4-27-17-10-6-14(12-18(17)28-5-2)7-11-20(24)23-21-22-16-9-8-15(30(3,25)26)13-19(16)29-21/h6-13H,4-5H2,1-3H3,(H,22,23,24)/b11-7+.
What are the key properties of (E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 446.55 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 19177921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).