3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid

C17H18N4O6S — CID 175453872

IUPAC3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid
SMILESO=C(O)C(C(=O)Nc1ncc([N+](=O)[O-])s1)c1cccc(NC2CCOCC2)c1
InChIInChI=1S/C17H18N4O6S/c22-15(20-17-18-9-13(28-17)21(25)26)14(16(23)24)10-2-1-3-12(8-10)19-11-4-6-27-7-5-11/h1-3,8-9,11,14,19H,4-7H2,(H,23,24)(H,18,20,22)
InChIKeyULINDXRBAGHFPK-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.45
Rot. Bonds7

About 3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid

3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid (PubChem CID 175453872) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid
PubChem CID175453872
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Name3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid
SMILESO=C(O)C(C(=O)Nc1ncc([N+](=O)[O-])s1)c1cccc(NC2CCOCC2)c1
InChIInChI=1S/C17H18N4O6S/c22-15(20-17-18-9-13(28-17)21(25)26)14(16(23)24)10-2-1-3-12(8-10)19-11-4-6-27-7-5-11/h1-3,8-9,11,14,19H,4-7H2,(H,23,24)(H,18,20,22)
InChIKeyULINDXRBAGHFPK-UHFFFAOYSA-N
XLogP2.45
TPSA143.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid (CID 175453872) is 3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid is O=C(O)C(C(=O)Nc1ncc([N+](=O)[O-])s1)c1cccc(NC2CCOCC2)c1.
What is the InChIKey of 3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid?
The InChIKey is ULINDXRBAGHFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c22-15(20-17-18-9-13(28-17)21(25)26)14(16(23)24)10-2-1-3-12(8-10)19-11-4-6-27-7-5-11/h1-3,8-9,11,14,19H,4-7H2,(H,23,24)(H,18,20,22).
What are the key properties of 3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid?
3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid has a molecular weight of 406.42 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-1,3-thiazol-2-yl)amino]-2-[3-(oxan-4-ylamino)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 175453872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).