[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C22H23N3O3S2 — CID 55495121

About [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 55495121) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
• PubChem CID: 55495121
• Molecular Formula: C22H23N3O3S2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.12
• IUPAC Name: [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
• SMILES: CC(OC(=O)/C=C/c1nc2ccccc2s1)C(=O)N(c1nccs1)C1CCCCC1
• InChI: InChI=1S/C22H23N3O3S2/c1-15(21(27)25(22-23-13-14-29-22)16-7-3-2-4-8-16)28-20(26)12-11-19-24-17-9-5-6-10-18(17)30-19/h5-6,9-16H,2-4,7-8H2,1H3/b12-11+
• InChIKey: HBQBWBPREYSMFG-VAWYXSNFSA-N
• XLogP: 5.06
• TPSA: 72.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?

The IUPAC name of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 55495121) is [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

What is the SMILES notation for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?

The canonical SMILES for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is CC(OC(=O)/C=C/c1nc2ccccc2s1)C(=O)N(c1nccs1)C1CCCCC1.

What is the InChIKey of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?

The InChIKey is HBQBWBPREYSMFG-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-15(21(27)25(22-23-13-14-29-22)16-7-3-2-4-8-16)28-20(26)12-11-19-24-17-9-5-6-10-18(17)30-19/h5-6,9-16H,2-4,7-8H2,1H3/b12-11+.

What are the key properties of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?

[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 441.58 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 55495121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).