(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide

C24H18N4OS2 — CID 60583269

IUPAC(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
SMILESO=C(NCc1ccccc1)/C(=C/c1csc(-c2ccsc2)n1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H18N4OS2/c29-23(25-13-16-6-2-1-3-7-16)19(22-27-20-8-4-5-9-21(20)28-22)12-18-15-31-24(26-18)17-10-11-30-14-17/h1-12,14-15H,13H2,(H,25,29)(H,27,28)/b19-12+
InChIKeyNIHWKUNAGHJITF-XDHOZWIPSA-N
MW442.57 g/mol
LogP5.60
Rot. Bonds6

About (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide

(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 60583269) has the molecular formula C24H18N4OS2 and a molecular weight of 442.57 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID60583269
Molecular FormulaC24H18N4OS2
Molecular Weight442.57 g/mol
Exact Mass442.09
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
SMILESO=C(NCc1ccccc1)/C(=C/c1csc(-c2ccsc2)n1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H18N4OS2/c29-23(25-13-16-6-2-1-3-7-16)19(22-27-20-8-4-5-9-21(20)28-22)12-18-15-31-24(26-18)17-10-11-30-14-17/h1-12,14-15H,13H2,(H,25,29)(H,27,28)/b19-12+
InChIKeyNIHWKUNAGHJITF-XDHOZWIPSA-N
XLogP5.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide (CID 60583269) is (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide is O=C(NCc1ccccc1)/C(=C/c1csc(-c2ccsc2)n1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is NIHWKUNAGHJITF-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H18N4OS2/c29-23(25-13-16-6-2-1-3-7-16)19(22-27-20-8-4-5-9-21(20)28-22)12-18-15-31-24(26-18)17-10-11-30-14-17/h1-12,14-15H,13H2,(H,25,29)(H,27,28)/b19-12+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 442.57 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 60583269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).