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

C21H16N2O2S — CID 2449449

IUPAC(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C21H16N2O2S/c1-25-17-9-5-3-7-15(17)11-13-19(24)22-21-23-20-16-8-4-2-6-14(16)10-12-18(20)26-21/h2-13H,1H3,(H,22,23,24)/b13-11+
InChIKeyZBSIBCBTLZXEKB-ACCUITESSA-N
MW360.44 g/mol
LogP5.11
Rot. Bonds4

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

(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 2449449) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID2449449
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C21H16N2O2S/c1-25-17-9-5-3-7-15(17)11-13-19(24)22-21-23-20-16-8-4-2-6-14(16)10-12-18(20)26-21/h2-13H,1H3,(H,22,23,24)/b13-11+
InChIKeyZBSIBCBTLZXEKB-ACCUITESSA-N
XLogP5.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26118277
(E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 716891
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(furan-2-yl)prop-2-enamide
CID 7916610
N-benzo[e][1,3]benzothiazol-2-yl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8781141
(E)-3-(2-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1182206
(E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16604814
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methoxyphenyl)acetamide
CID 7742065
methyl 2-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102534641
N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
(Z)-N-(1,3-benzothiazol-2-yl)-3-naphthalen-1-ylprop-2-enamide
CID 92898547
N-benzo[e][1,3]benzothiazol-2-yl-3,5-dimethoxybenzamide
CID 5244881

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide (CID 2449449) is (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)Nc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is ZBSIBCBTLZXEKB-ACCUITESSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-25-17-9-5-3-7-15(17)11-13-19(24)22-21-23-20-16-8-4-2-6-14(16)10-12-18(20)26-21/h2-13H,1H3,(H,22,23,24)/b13-11+.
What are the key properties of (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 360.44 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2449449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).