3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide

C22H25ClN2O3S2 — CID 43984334

About 3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide

3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 43984334) has the molecular formula C22H25ClN2O3S2 and a molecular weight of 465.04 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
• PubChem CID: 43984334
• Molecular Formula: C22H25ClN2O3S2
• Molecular Weight: 465.04 g/mol
• Exact Mass: 464.10
• IUPAC Name: 3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
• SMILES: CCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2cc(C(C)C)ccc21
• InChI: InChI=1S/C22H25ClN2O3S2/c1-4-12-25-19-10-5-16(15(2)3)14-20(19)29-22(25)24-21(26)11-13-30(27,28)18-8-6-17(23)7-9-18/h5-10,14-15H,4,11-13H2,1-3H3/b24-22-
• InChIKey: HREGIEVDLJNOJX-GYHWCHFESA-N
• XLogP: 5.18
• TPSA: 68.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.04
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide?

The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide (CID 43984334) is 3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide?

The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide is CCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2cc(C(C)C)ccc21.

What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide?

The InChIKey is HREGIEVDLJNOJX-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25ClN2O3S2/c1-4-12-25-19-10-5-16(15(2)3)14-20(19)29-22(25)24-21(26)11-13-30(27,28)18-8-6-17(23)7-9-18/h5-10,14-15H,4,11-13H2,1-3H3/b24-22-.

What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide?

3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 465.04 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 43984334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).