2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid

C23H20N2O3S — CID 67656504

IUPAC2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid
SMILESCC1(C)CC=C(c2nccs2)c2cc(C(=O)c3cccc(C(=O)O)c3N)ccc21
InChIInChI=1S/C23H20N2O3S/c1-23(2)9-8-14(21-25-10-11-29-21)17-12-13(6-7-18(17)23)20(26)15-4-3-5-16(19(15)24)22(27)28/h3-8,10-12H,9,24H2,1-2H3,(H,27,28)
InChIKeyLQKZVCWTORVZAO-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.77
Rot. Bonds4

About 2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid

2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid (PubChem CID 67656504) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid
PubChem CID67656504
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid
SMILESCC1(C)CC=C(c2nccs2)c2cc(C(=O)c3cccc(C(=O)O)c3N)ccc21
InChIInChI=1S/C23H20N2O3S/c1-23(2)9-8-14(21-25-10-11-29-21)17-12-13(6-7-18(17)23)20(26)15-4-3-5-16(19(15)24)22(27)28/h3-8,10-12H,9,24H2,1-2H3,(H,27,28)
InChIKeyLQKZVCWTORVZAO-UHFFFAOYSA-N
XLogP4.77
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic 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-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid?
The IUPAC name of 2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid (CID 67656504) is 2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid.
What is the SMILES notation for 2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid?
The canonical SMILES for 2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid is CC1(C)CC=C(c2nccs2)c2cc(C(=O)c3cccc(C(=O)O)c3N)ccc21.
What is the InChIKey of 2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid?
The InChIKey is LQKZVCWTORVZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-23(2)9-8-14(21-25-10-11-29-21)17-12-13(6-7-18(17)23)20(26)15-4-3-5-16(19(15)24)22(27)28/h3-8,10-12H,9,24H2,1-2H3,(H,27,28).
What are the key properties of 2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid?
2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid has a molecular weight of 404.49 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5,5-dimethyl-8-(1,3-thiazol-2-yl)-6H-naphthalene-2-carbonyl]benzoic acid is sourced from PubChem (CID 67656504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).