2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate

C18H21N5O8S — CID 175453921

About 2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate

2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate (PubChem CID 175453921) has the molecular formula C18H21N5O8S and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate
• PubChem CID: 175453921
• Molecular Formula: C18H21N5O8S
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.11
• IUPAC Name: 2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate
• SMILES: NC(=O)OCCOCCOCCC(=O)Nc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
• InChI: InChI=1S/C18H21N5O8S/c19-17(26)31-10-9-30-8-7-29-6-5-14(24)21-13-4-2-1-3-12(13)16(25)22-18-20-11-15(32-18)23(27)28/h1-4,11H,5-10H2,(H2,19,26)(H,21,24)(H,20,22,25)
• InChIKey: YPAQCKWQFZPXEH-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 185.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate?

The IUPAC name of 2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate (CID 175453921) is 2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate.

What is the SMILES notation for 2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate?

The canonical SMILES for 2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate is NC(=O)OCCOCCOCCC(=O)Nc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.

What is the InChIKey of 2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate?

The InChIKey is YPAQCKWQFZPXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O8S/c19-17(26)31-10-9-30-8-7-29-6-5-14(24)21-13-4-2-1-3-12(13)16(25)22-18-20-11-15(32-18)23(27)28/h1-4,11H,5-10H2,(H2,19,26)(H,21,24)(H,20,22,25).

What are the key properties of 2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate?

2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate has a molecular weight of 467.46 g/mol, XLogP of 1.76, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate is sourced from PubChem (CID 175453921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).