(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H20N2O4S — CID 26118277

IUPAC(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc3c(ccc4ccccc43)s2)cc(OC)c1OC
InChIInChI=1S/C23H20N2O4S/c1-27-17-12-14(13-18(28-2)22(17)29-3)8-11-20(26)24-23-25-21-16-7-5-4-6-15(16)9-10-19(21)30-23/h4-13H,1-3H3,(H,24,25,26)/b11-8+
InChIKeyUFHLOWYUXCHBED-DHZHZOJOSA-N
MW420.49 g/mol
LogP5.13
Rot. Bonds6

About (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 26118277) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID26118277
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc3c(ccc4ccccc43)s2)cc(OC)c1OC
InChIInChI=1S/C23H20N2O4S/c1-27-17-12-14(13-18(28-2)22(17)29-3)8-11-20(26)24-23-25-21-16-7-5-4-6-15(16)9-10-19(21)30-23/h4-13H,1-3H3,(H,24,25,26)/b11-8+
InChIKeyUFHLOWYUXCHBED-DHZHZOJOSA-N
XLogP5.13
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.13
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

(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide
CID 2449449
N-benzo[e][1,3]benzothiazol-2-yl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8781141
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19219221
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43989017
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(furan-2-yl)prop-2-enamide
CID 7916610
ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 74908187
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121028883
N-benzo[e][1,3]benzothiazol-2-yl-3,5-dimethoxybenzamide
CID 5244881
(E)-3-(3,4,5-trimethoxyphenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359894
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methoxyphenyl)acetamide
CID 7742065
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol
CID 135593938
N-(2-methylquinolin-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4148032

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 26118277) is (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc3c(ccc4ccccc43)s2)cc(OC)c1OC.
What is the InChIKey of (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is UFHLOWYUXCHBED-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-27-17-12-14(13-18(28-2)22(17)29-3)8-11-20(26)24-23-25-21-16-7-5-4-6-15(16)9-10-19(21)30-23/h4-13H,1-3H3,(H,24,25,26)/b11-8+.
What are the key properties of (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 420.49 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26118277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).