ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate

C33H29N5O4S2 — CID 4700964

About ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 4700964) has the molecular formula C33H29N5O4S2 and a molecular weight of 623.76 g/mol. Its IUPAC name is ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
• PubChem CID: 4700964
• Molecular Formula: C33H29N5O4S2
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.17
• IUPAC Name: ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)c3nc4ccccc4s3)c2)CC1
• InChI: InChI=1S/C33H29N5O4S2/c1-2-42-33(39)23-15-17-37(18-16-23)44(40,41)28-12-8-9-24(20-28)31-26(22-38(36-31)27-10-4-3-5-11-27)19-25(21-34)32-35-29-13-6-7-14-30(29)43-32/h3-14,19-20,22-23H,2,15-18H2,1H3
• InChIKey: UCAJFUIETIXJKL-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 118.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 4700964) is ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)c3nc4ccccc4s3)c2)CC1.

What is the InChIKey of ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

The InChIKey is UCAJFUIETIXJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O4S2/c1-2-42-33(39)23-15-17-37(18-16-23)44(40,41)28-12-8-9-24(20-28)31-26(22-38(36-31)27-10-4-3-5-11-27)19-25(21-34)32-35-29-13-6-7-14-30(29)43-32/h3-14,19-20,22-23H,2,15-18H2,1H3.

What are the key properties of ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 623.76 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4700964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).