N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide

C23H18FN3O4S — CID 90866689

IUPACN-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1ccccc1F)c1csc(CNC(=O)c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C23H18FN3O4S/c24-17-7-3-1-5-14(17)9-10-25-22(29)18-13-32-20(27-18)12-26-21(28)16-11-15-6-2-4-8-19(15)31-23(16)30/h1-8,11,13H,9-10,12H2,(H,25,29)(H,26,28)
InChIKeyMYNDVBUAXBSYHC-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.29
Rot. Bonds7

About N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide

N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 90866689) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID90866689
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1ccccc1F)c1csc(CNC(=O)c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C23H18FN3O4S/c24-17-7-3-1-5-14(17)9-10-25-22(29)18-13-32-20(27-18)12-26-21(28)16-11-15-6-2-4-8-19(15)31-23(16)30/h1-8,11,13H,9-10,12H2,(H,25,29)(H,26,28)
InChIKeyMYNDVBUAXBSYHC-UHFFFAOYSA-N
XLogP3.29
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide 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

2-(2-aminoethyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618131
N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide
CID 110440714
2-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]chromene-3-carboxamide
CID 49357043
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxochromene-3-carboxamide
CID 8743684
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide
CID 108737563
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110743007
2-oxo-N-(quinolin-2-ylmethyl)chromene-3-carboxamide
CID 110745561
N-[2-(2-fluorophenoxy)ethyl]-2-oxochromene-3-carboxamide
CID 18113602
N-[2-(furan-2-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110745473
N-[(5-acetyl-6-methyl-2-pyridinyl)methyl]-2-oxochromene-3-carboxamide
CID 75435887
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 90866689) is N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide is O=C(NCCc1ccccc1F)c1csc(CNC(=O)c2cc3ccccc3oc2=O)n1.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MYNDVBUAXBSYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c24-17-7-3-1-5-14(17)9-10-25-22(29)18-13-32-20(27-18)12-26-21(28)16-11-15-6-2-4-8-19(15)31-23(16)30/h1-8,11,13H,9-10,12H2,(H,25,29)(H,26,28).
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide?
N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90866689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).