ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H19N7O5S2 — CID 46306475

About ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46306475) has the molecular formula C18H19N7O5S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 46306475
• Molecular Formula: C18H19N7O5S2
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.09
• IUPAC Name: ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C18H19N7O5S2/c1-3-30-14(26)9-32-18-23-22-16(19)24(18)10(2)15(27)21-17-20-13(8-31-17)11-5-4-6-12(7-11)25(28)29/h4-8,10H,3,9H2,1-2H3,(H2,19,22)(H,20,21,27)
• InChIKey: OOZJHJZFAYGVKQ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 168.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 46306475) is ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

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

The canonical SMILES for ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is OOZJHJZFAYGVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O5S2/c1-3-30-14(26)9-32-18-23-22-16(19)24(18)10(2)15(27)21-17-20-13(8-31-17)11-5-4-6-12(7-11)25(28)29/h4-8,10H,3,9H2,1-2H3,(H2,19,22)(H,20,21,27).

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

ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 477.53 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46306475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).