(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide

C25H21ClN2O2S — CID 108767811

IUPAC(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCc1ccc2nc(NC(=O)/C=C/c3ccc(OCc4ccccc4Cl)cc3)sc2c1
InChIInChI=1S/C25H21ClN2O2S/c1-2-17-9-13-22-23(15-17)31-25(27-22)28-24(29)14-10-18-7-11-20(12-8-18)30-16-19-5-3-4-6-21(19)26/h3-15H,2,16H2,1H3,(H,27,28,29)/b14-10+
InChIKeyORDWEHWMCVYZEB-GXDHUFHOSA-N
MW448.98 g/mol
LogP6.74
Rot. Bonds7

About (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 108767811) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID108767811
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC Name(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCc1ccc2nc(NC(=O)/C=C/c3ccc(OCc4ccccc4Cl)cc3)sc2c1
InChIInChI=1S/C25H21ClN2O2S/c1-2-17-9-13-22-23(15-17)31-25(27-22)28-24(29)14-10-18-7-11-20(12-8-18)30-16-19-5-3-4-6-21(19)26/h3-15H,2,16H2,1H3,(H,27,28,29)/b14-10+
InChIKeyORDWEHWMCVYZEB-GXDHUFHOSA-N
XLogP6.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.74
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-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108767875
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 53268809
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 108764615
3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5134590
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide
CID 3276839
3-(3-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4123336
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1294378

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 108767811) is (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide is CCc1ccc2nc(NC(=O)/C=C/c3ccc(OCc4ccccc4Cl)cc3)sc2c1.
What is the InChIKey of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is ORDWEHWMCVYZEB-GXDHUFHOSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-2-17-9-13-22-23(15-17)31-25(27-22)28-24(29)14-10-18-7-11-20(12-8-18)30-16-19-5-3-4-6-21(19)26/h3-15H,2,16H2,1H3,(H,27,28,29)/b14-10+.
What are the key properties of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 448.98 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 108767811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).