(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C22H16ClN3OS — CID 55889080

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)N(Cc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3OS/c23-16-8-10-18(11-9-16)26(15-17-5-3-4-14-24-17)22(27)13-12-21-25-19-6-1-2-7-20(19)28-21/h1-14H,15H2/b13-12+
InChIKeySKZZHVPAGFOUCI-OUKQBFOZSA-N
MW405.91 g/mol
LogP5.59
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 55889080) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID55889080
Molecular FormulaC22H16ClN3OS
Molecular Weight405.91 g/mol
Exact Mass405.07
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)N(Cc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3OS/c23-16-8-10-18(11-9-16)26(15-17-5-3-4-14-24-17)22(27)13-12-21-25-19-6-1-2-7-20(19)28-21/h1-14H,15H2/b13-12+
InChIKeySKZZHVPAGFOUCI-OUKQBFOZSA-N
XLogP5.59
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.91
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55889362
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 55889849
N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 166407045
(E)-3-(1,3-benzothiazol-2-yl)-N-benzyl-N-(3-methylphenyl)prop-2-enamide
CID 8895298
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 41004764
(E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 18576660
N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)quinoxaline-6-carboxamide
CID 43986955
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)thiophene-3-carboxamide
CID 43985949
N-(1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 18576672
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519228
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598762

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 55889080) is (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)N(Cc1ccccn1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is SKZZHVPAGFOUCI-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c23-16-8-10-18(11-9-16)26(15-17-5-3-4-14-24-17)22(27)13-12-21-25-19-6-1-2-7-20(19)28-21/h1-14H,15H2/b13-12+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 405.91 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 55889080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).