4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide

C28H26ClN3O2S — CID 44615170

About 4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide

4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide (PubChem CID 44615170) has the molecular formula C28H26ClN3O2S and a molecular weight of 504.06 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide
• PubChem CID: 44615170
• Molecular Formula: C28H26ClN3O2S
• Molecular Weight: 504.06 g/mol
• Exact Mass: 503.14
• IUPAC Name: 4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide
• SMILES: Cc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3)s/c(=N\c3ccccc3)n2CC2CCCO2)cc1
• InChI: InChI=1S/C28H26ClN3O2S/c1-19-9-11-20(12-10-19)25-27(31-26(33)21-13-15-22(29)16-14-21)35-28(30-23-6-3-2-4-7-23)32(25)18-24-8-5-17-34-24/h2-4,6-7,9-16,24H,5,8,17-18H2,1H3,(H,31,33)/b30-28-
• InChIKey: PBTAWRFMFZZYDV-HYOGKJQXSA-N
• XLogP: 6.84
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.06
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide?

The IUPAC name of 4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide (CID 44615170) is 4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide?

The canonical SMILES for 4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide is Cc1ccc(-c2c(NC(=O)c3ccc(Cl)cc3)s/c(=N\c3ccccc3)n2CC2CCCO2)cc1.

What is the InChIKey of 4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide?

The InChIKey is PBTAWRFMFZZYDV-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H26ClN3O2S/c1-19-9-11-20(12-10-19)25-27(31-26(33)21-13-15-22(29)16-14-21)35-28(30-23-6-3-2-4-7-23)32(25)18-24-8-5-17-34-24/h2-4,6-7,9-16,24H,5,8,17-18H2,1H3,(H,31,33)/b30-28-.

What are the key properties of 4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide?

4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide has a molecular weight of 504.06 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide is sourced from PubChem (CID 44615170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).