(E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide

C22H20N4OS — CID 166195199

IUPAC(E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-n2ccnc2)cc1)NCCCc1nc2ccccc2s1
InChIInChI=1S/C22H20N4OS/c27-21(12-9-17-7-10-18(11-8-17)26-15-14-23-16-26)24-13-3-6-22-25-19-4-1-2-5-20(19)28-22/h1-2,4-5,7-12,14-16H,3,6,13H2,(H,24,27)/b12-9+
InChIKeyKKLWSDCVCBKYEG-FMIVXFBMSA-N
MW388.50 g/mol
LogP4.24
Rot. Bonds7

About (E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide

(E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide (PubChem CID 166195199) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is (E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
PubChem CID166195199
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name(E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-n2ccnc2)cc1)NCCCc1nc2ccccc2s1
InChIInChI=1S/C22H20N4OS/c27-21(12-9-17-7-10-18(11-8-17)26-15-14-23-16-26)24-13-3-6-22-25-19-4-1-2-5-20(19)28-22/h1-2,4-5,7-12,14-16H,3,6,13H2,(H,24,27)/b12-9+
InChIKeyKKLWSDCVCBKYEG-FMIVXFBMSA-N
XLogP4.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18198552
(E)-3-(4-imidazol-1-ylphenyl)-N-[3-(2-phenylethoxy)propyl]prop-2-enamide
CID 154858203
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9292883
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide
CID 56789537
(E)-3-(4-imidazol-1-ylphenyl)-N-[3-[(4-methoxyphenyl)methoxy]propyl]prop-2-enamide
CID 166187032
N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
CID 111539599
(2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide
CID 51296692
(E)-3-(4-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 95279011
(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92675033
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75620261
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 86907335
N-(1,3-benzothiazol-2-yl)-4-imidazol-1-ylbenzamide
CID 31533716

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide (CID 166195199) is (E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide is O=C(/C=C/c1ccc(-n2ccnc2)cc1)NCCCc1nc2ccccc2s1.
What is the InChIKey of (E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide?
The InChIKey is KKLWSDCVCBKYEG-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H20N4OS/c27-21(12-9-17-7-10-18(11-8-17)26-15-14-23-16-26)24-13-3-6-22-25-19-4-1-2-5-20(19)28-22/h1-2,4-5,7-12,14-16H,3,6,13H2,(H,24,27)/b12-9+.
What are the key properties of (E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide?
(E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide has a molecular weight of 388.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 166195199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).