(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide

C19H18N2O2S — CID 9292883

IUPAC(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H18N2O2S/c1-23-15-9-6-14(7-10-15)8-11-18(22)20-13-12-19-21-16-4-2-3-5-17(16)24-19/h2-11H,12-13H2,1H3,(H,20,22)/b11-8+
InChIKeyCYPIMFUCSDZRLR-DHZHZOJOSA-N
MW338.43 g/mol
LogP3.68
Rot. Bonds6

About (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 9292883) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID9292883
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H18N2O2S/c1-23-15-9-6-14(7-10-15)8-11-18(22)20-13-12-19-21-16-4-2-3-5-17(16)24-19/h2-11H,12-13H2,1H3,(H,20,22)/b11-8+
InChIKeyCYPIMFUCSDZRLR-DHZHZOJOSA-N
XLogP3.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.68
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-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18198552
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75620261
(2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide
CID 51296692
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 38283573
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 51277052
(E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
CID 166195199
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 28656150
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 9292883) is (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCc2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is CYPIMFUCSDZRLR-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-23-15-9-6-14(7-10-15)8-11-18(22)20-13-12-19-21-16-4-2-3-5-17(16)24-19/h2-11H,12-13H2,1H3,(H,20,22)/b11-8+.
What are the key properties of (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 338.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9292883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).