2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid

C21H18N2O4S — CID 177070569

IUPAC2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc2ccc3c(c2s1)C(=O)C(=O)c1ccccc1-3)C(=O)O
InChIInChI=1S/C21H18N2O4S/c1-10(2)9-15(20(26)27)23-21-22-14-8-7-12-11-5-3-4-6-13(11)17(24)18(25)16(12)19(14)28-21/h3-8,10,15H,9H2,1-2H3,(H,22,23)(H,26,27)
InChIKeyONSAMADRIJWEDL-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.25
Rot. Bonds5

About 2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid

2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid (PubChem CID 177070569) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid
PubChem CID177070569
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc2ccc3c(c2s1)C(=O)C(=O)c1ccccc1-3)C(=O)O
InChIInChI=1S/C21H18N2O4S/c1-10(2)9-15(20(26)27)23-21-22-14-8-7-12-11-5-3-4-6-13(11)17(24)18(25)16(12)19(14)28-21/h3-8,10,15H,9H2,1-2H3,(H,22,23)(H,26,27)
InChIKeyONSAMADRIJWEDL-UHFFFAOYSA-N
XLogP4.25
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic 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 2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid (CID 177070569) is 2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid is CC(C)CC(Nc1nc2ccc3c(c2s1)C(=O)C(=O)c1ccccc1-3)C(=O)O.
What is the InChIKey of 2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid?
The InChIKey is ONSAMADRIJWEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-10(2)9-15(20(26)27)23-21-22-14-8-7-12-11-5-3-4-6-13(11)17(24)18(25)16(12)19(14)28-21/h3-8,10,15H,9H2,1-2H3,(H,22,23)(H,26,27).
What are the key properties of 2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid?
2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid has a molecular weight of 394.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dioxonaphtho[1,2-g][1,3]benzothiazol-2-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 177070569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).