(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide

C20H20N2O2S — CID 19175586

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2O2S/c1-2-3-14-24-16-11-8-15(9-12-16)10-13-19(23)22-20-21-17-6-4-5-7-18(17)25-20/h4-13H,2-3,14H2,1H3,(H,21,22,23)/b13-10+
InChIKeyPNQXHIUEGRHETG-JLHYYAGUSA-N
MW352.46 g/mol
LogP5.13
Rot. Bonds7

About (E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide (PubChem CID 19175586) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
PubChem CID19175586
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2O2S/c1-2-3-14-24-16-11-8-15(9-12-16)10-13-19(23)22-20-21-17-6-4-5-7-18(17)25-20/h4-13H,2-3,14H2,1H3,(H,21,22,23)/b13-10+
InChIKeyPNQXHIUEGRHETG-JLHYYAGUSA-N
XLogP5.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 6139563
(E)-3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 115342690
3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4138208
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 960157
(E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide
CID 75390828
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108767875
3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5114348
(E)-3-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19212170
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 53268809
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 4187510
(E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19212324
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 108767811

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide (CID 19175586) is (E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide?
The InChIKey is PNQXHIUEGRHETG-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-2-3-14-24-16-11-8-15(9-12-16)10-13-19(23)22-20-21-17-6-4-5-7-18(17)25-20/h4-13H,2-3,14H2,1H3,(H,21,22,23)/b13-10+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide has a molecular weight of 352.46 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19175586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).