[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate

C16H18N4O5S — CID 131985832

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate
SMILESCCC(C)C(N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C16H18N4O5S/c1-3-9(2)13(17)15(22)25-11-7-5-4-6-10(11)14(21)19-16-18-8-12(26-16)20(23)24/h4-9,13H,3,17H2,1-2H3,(H,18,19,21)
InChIKeyWOZVFXPPFKITEJ-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.58
Rot. Bonds7

About [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate

[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate (PubChem CID 131985832) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate
PubChem CID131985832
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate
SMILESCCC(C)C(N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C16H18N4O5S/c1-3-9(2)13(17)15(22)25-11-7-5-4-6-10(11)14(21)19-16-18-8-12(26-16)20(23)24/h4-9,13H,3,17H2,1-2H3,(H,18,19,21)
InChIKeyWOZVFXPPFKITEJ-UHFFFAOYSA-N
XLogP2.58
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate (CID 131985832) is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate is CCC(C)C(N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate?
The InChIKey is WOZVFXPPFKITEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-3-9(2)13(17)15(22)25-11-7-5-4-6-10(11)14(21)19-16-18-8-12(26-16)20(23)24/h4-9,13H,3,17H2,1-2H3,(H,18,19,21).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate?
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate has a molecular weight of 378.41 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3-methylpentanoate is sourced from PubChem (CID 131985832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).