(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate

C22H18FNO4S — CID 24529660

IUPAC(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCc2nc(C(=O)Oc3ccc(F)c4c3C(=O)CC4C)cs2)cc1
InChIInChI=1S/C22H18FNO4S/c1-12-3-5-14(6-4-12)27-10-19-24-16(11-29-19)22(26)28-18-8-7-15(23)20-13(2)9-17(25)21(18)20/h3-8,11,13H,9-10H2,1-2H3
InChIKeyHEWNMDKDYUPYLS-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.08
Rot. Bonds5

About (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate

(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 24529660) has the molecular formula C22H18FNO4S and a molecular weight of 411.45 g/mol. Its IUPAC name is (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
PubChem CID24529660
Molecular FormulaC22H18FNO4S
Molecular Weight411.45 g/mol
Exact Mass411.09
IUPAC Name(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCc2nc(C(=O)Oc3ccc(F)c4c3C(=O)CC4C)cs2)cc1
InChIInChI=1S/C22H18FNO4S/c1-12-3-5-14(6-4-12)27-10-19-24-16(11-29-19)22(26)28-18-8-7-15(23)20-13(2)9-17(25)21(18)20/h3-8,11,13H,9-10H2,1-2H3
InChIKeyHEWNMDKDYUPYLS-UHFFFAOYSA-N
XLogP5.08
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

5-[(4-Methyl-1,3-thiazol-2-yl)methoxy]-2,3-dihydroinden-1-one
CID 99823349
2-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-thiazole-4-carboxylic acid
CID 58271197
2-(2',4',5'-Trifluoro-biphenyl-4-yloxymethyl)-thiazole-4-carboxylic acid ethyl ester
CID 58293931
2-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-thiazole-4-carboxylic acid ethyl ester
CID 58294002
Ethyl 2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate
CID 58541165
Ethyl 2-[difluoro-[4-(2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
CID 67256625
2-[[4-(4,5-Difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 118642976
2-[[4-(4,5-Difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 118643013
Ethyl 2-[[2-fluoro-4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
CID 123555481
Methyl 1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]naphthalene-2-carboxylate
CID 156443292
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate
CID 8283007
(5-Fluoro-2-methoxyphenyl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8407356

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate (CID 24529660) is (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate is Cc1ccc(OCc2nc(C(=O)Oc3ccc(F)c4c3C(=O)CC4C)cs2)cc1.
What is the InChIKey of (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is HEWNMDKDYUPYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4S/c1-12-3-5-14(6-4-12)27-10-19-24-16(11-29-19)22(26)28-18-8-7-15(23)20-13(2)9-17(25)21(18)20/h3-8,11,13H,9-10H2,1-2H3.
What are the key properties of (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate?
(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 24529660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).