ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

C17H18N2O5S2 — CID 7455208

About ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 7455208) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
• PubChem CID: 7455208
• Molecular Formula: C17H18N2O5S2
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.07
• IUPAC Name: ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C17H18N2O5S2/c1-3-22-15(20)7-12-8-25-17(19-12)26-10(2)16(21)18-11-4-5-13-14(6-11)24-9-23-13/h4-6,8,10H,3,7,9H2,1-2H3,(H,18,21)/t10-/m1/s1
• InChIKey: IJAXBLWZOLWOAI-SNVBAGLBSA-N
• XLogP: 3.10
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 7455208) is ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1.

What is the InChIKey of ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?

The InChIKey is IJAXBLWZOLWOAI-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-3-22-15(20)7-12-8-25-17(19-12)26-10(2)16(21)18-11-4-5-13-14(6-11)24-9-23-13/h4-6,8,10H,3,7,9H2,1-2H3,(H,18,21)/t10-/m1/s1.

What are the key properties of ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 394.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7455208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).