(E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide

C24H19ClN2O2S — CID 54592043

IUPAC(E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(Cl)cc1)c1ccc(OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19ClN2O2S/c1-27(24(28)15-8-17-6-9-18(25)10-7-17)19-11-13-20(14-12-19)29-16-23-26-21-4-2-3-5-22(21)30-23/h2-15H,16H2,1H3/b15-8+
InChIKeyJARDUQDBHBMLPH-OVCLIPMQSA-N
MW434.95 g/mol
LogP6.20
Rot. Bonds6

About (E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide

(E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide (PubChem CID 54592043) has the molecular formula C24H19ClN2O2S and a molecular weight of 434.95 g/mol. Its IUPAC name is (E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
PubChem CID54592043
Molecular FormulaC24H19ClN2O2S
Molecular Weight434.95 g/mol
Exact Mass434.09
IUPAC Name(E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(Cl)cc1)c1ccc(OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19ClN2O2S/c1-27(24(28)15-8-17-6-9-18(25)10-7-17)19-11-13-20(14-12-19)29-16-23-26-21-4-2-3-5-22(21)30-23/h2-15H,16H2,1H3/b15-8+
InChIKeyJARDUQDBHBMLPH-OVCLIPMQSA-N
XLogP6.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 56.20
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide (CID 54592043) is (E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccc(Cl)cc1)c1ccc(OCc2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide?
The InChIKey is JARDUQDBHBMLPH-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H19ClN2O2S/c1-27(24(28)15-8-17-6-9-18(25)10-7-17)19-11-13-20(14-12-19)29-16-23-26-21-4-2-3-5-22(21)30-23/h2-15H,16H2,1H3/b15-8+.
What are the key properties of (E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide?
(E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide has a molecular weight of 434.95 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 54592043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).