2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid

C16H18N2O4S — CID 174686257

IUPAC2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid
SMILESCC(C(=O)O)C(C)(C)Cc1ncc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H18N2O4S/c1-10(15(19)20)16(2,3)8-14-17-9-13(23-14)11-4-6-12(7-5-11)18(21)22/h4-7,9-10H,8H2,1-3H3,(H,19,20)
InChIKeyBBOGNXMTYIJLEY-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.01
Rot. Bonds6

About 2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid

2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid (PubChem CID 174686257) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid
PubChem CID174686257
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid
SMILESCC(C(=O)O)C(C)(C)Cc1ncc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H18N2O4S/c1-10(15(19)20)16(2,3)8-14-17-9-13(23-14)11-4-6-12(7-5-11)18(21)22/h4-7,9-10H,8H2,1-3H3,(H,19,20)
InChIKeyBBOGNXMTYIJLEY-UHFFFAOYSA-N
XLogP4.01
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic 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 2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid?
The IUPAC name of 2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid (CID 174686257) is 2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid.
What is the SMILES notation for 2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid?
The canonical SMILES for 2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid is CC(C(=O)O)C(C)(C)Cc1ncc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid?
The InChIKey is BBOGNXMTYIJLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-10(15(19)20)16(2,3)8-14-17-9-13(23-14)11-4-6-12(7-5-11)18(21)22/h4-7,9-10H,8H2,1-3H3,(H,19,20).
What are the key properties of 2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid?
2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid has a molecular weight of 334.40 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid is sourced from PubChem (CID 174686257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).