ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate

C27H25ClN2O5S — CID 155811140

About ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 155811140) has the molecular formula C27H25ClN2O5S and a molecular weight of 525.03 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
• PubChem CID: 155811140
• Molecular Formula: C27H25ClN2O5S
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.12
• IUPAC Name: ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
• SMILES: CCOC(=O)C1C(=O)C=C(c2ccc3c(c2)OCO3)CC1c1sc(N(C)Cc2ccccc2)nc1Cl
• InChI: InChI=1S/C27H25ClN2O5S/c1-3-33-26(32)23-19(11-18(12-20(23)31)17-9-10-21-22(13-17)35-15-34-21)24-25(28)29-27(36-24)30(2)14-16-7-5-4-6-8-16/h4-10,12-13,19,23H,3,11,14-15H2,1-2H3
• InChIKey: HYQBUHLYBIKUOZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 77.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate?

The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate (CID 155811140) is ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate.

What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate?

The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc3c(c2)OCO3)CC1c1sc(N(C)Cc2ccccc2)nc1Cl.

What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate?

The InChIKey is HYQBUHLYBIKUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5S/c1-3-33-26(32)23-19(11-18(12-20(23)31)17-9-10-21-22(13-17)35-15-34-21)24-25(28)29-27(36-24)30(2)14-16-7-5-4-6-8-16/h4-10,12-13,19,23H,3,11,14-15H2,1-2H3.

What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate?

ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 525.03 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 155811140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).