(E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile

C23H15ClN6O2S — CID 46258161

About (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 46258161) has the molecular formula C23H15ClN6O2S and a molecular weight of 474.93 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 46258161
• Molecular Formula: C23H15ClN6O2S
• Molecular Weight: 474.93 g/mol
• Exact Mass: 474.07
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile
• SMILES: Cc1nn2c(=O)cc(COc3ccc(/C=C(\C#N)c4nc5ccccc5[nH]4)cc3Cl)nc2s1
• InChI: InChI=1S/C23H15ClN6O2S/c1-13-29-30-21(31)10-16(26-23(30)33-13)12-32-20-7-6-14(9-17(20)24)8-15(11-25)22-27-18-4-2-3-5-19(18)28-22/h2-10H,12H2,1H3,(H,27,28)/b15-8+
• InChIKey: PPFQWWFDLNMHNI-OVCLIPMQSA-N
• XLogP: 4.63
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.93
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile (CID 46258161) is (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile is Cc1nn2c(=O)cc(COc3ccc(/C=C(\C#N)c4nc5ccccc5[nH]4)cc3Cl)nc2s1.

What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile?

The InChIKey is PPFQWWFDLNMHNI-OVCLIPMQSA-N. The full InChI is InChI=1S/C23H15ClN6O2S/c1-13-29-30-21(31)10-16(26-23(30)33-13)12-32-20-7-6-14(9-17(20)24)8-15(11-25)22-27-18-4-2-3-5-19(18)28-22/h2-10H,12H2,1H3,(H,27,28)/b15-8+.

What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile?

(E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 474.93 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 46258161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).