(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide

C25H28N4O4S — CID 108766149

IUPAC(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2nc3ccc(C(=O)N4CCN(C)CC4)cc3s2)cc1OC
InChIInChI=1S/C25H28N4O4S/c1-4-33-20-9-5-17(15-21(20)32-3)6-10-23(30)27-25-26-19-8-7-18(16-22(19)34-25)24(31)29-13-11-28(2)12-14-29/h5-10,15-16H,4,11-14H2,1-3H3,(H,26,27,30)/b10-6+
InChIKeyOEKDRQLTDOOZDF-UXBLZVDNSA-N
MW480.59 g/mol
LogP3.74
Rot. Bonds7

About (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide (PubChem CID 108766149) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
PubChem CID108766149
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2nc3ccc(C(=O)N4CCN(C)CC4)cc3s2)cc1OC
InChIInChI=1S/C25H28N4O4S/c1-4-33-20-9-5-17(15-21(20)32-3)6-10-23(30)27-25-26-19-8-7-18(16-22(19)34-25)24(31)29-13-11-28(2)12-14-29/h5-10,15-16H,4,11-14H2,1-3H3,(H,26,27,30)/b10-6+
InChIKeyOEKDRQLTDOOZDF-UXBLZVDNSA-N
XLogP3.74
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide with MolForge

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Related Compounds

methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108743760
(E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766143
(E)-3-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766141
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
(E)-3-(3-chlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766130
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212097
(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19177921
(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-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6213032
3-(4-ethoxy-3-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3350195

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide (CID 108766149) is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2nc3ccc(C(=O)N4CCN(C)CC4)cc3s2)cc1OC.
What is the InChIKey of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The InChIKey is OEKDRQLTDOOZDF-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-4-33-20-9-5-17(15-21(20)32-3)6-10-23(30)27-25-26-19-8-7-18(16-22(19)34-25)24(31)29-13-11-28(2)12-14-29/h5-10,15-16H,4,11-14H2,1-3H3,(H,26,27,30)/b10-6+.
What are the key properties of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide has a molecular weight of 480.59 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 108766149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).