N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

C22H16ClFN2O4S — CID 30833923

IUPACN-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)N(c1nc(COc2cc3oc(=O)cc(C)c3cc2Cl)cs1)c1ccccc1F
InChIInChI=1S/C22H16ClFN2O4S/c1-12-7-21(28)30-19-9-20(16(23)8-15(12)19)29-10-14-11-31-22(25-14)26(13(2)27)18-6-4-3-5-17(18)24/h3-9,11H,10H2,1-2H3
InChIKeyHYHBCHBHDHPMKS-UHFFFAOYSA-N
MW458.90 g/mol
LogP5.61
Rot. Bonds5

About N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 30833923) has the molecular formula C22H16ClFN2O4S and a molecular weight of 458.90 g/mol. Its IUPAC name is N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
PubChem CID30833923
Molecular FormulaC22H16ClFN2O4S
Molecular Weight458.90 g/mol
Exact Mass458.05
IUPAC NameN-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)N(c1nc(COc2cc3oc(=O)cc(C)c3cc2Cl)cs1)c1ccccc1F
InChIInChI=1S/C22H16ClFN2O4S/c1-12-7-21(28)30-19-9-20(16(23)8-15(12)19)29-10-14-11-31-22(25-14)26(13(2)27)18-6-4-3-5-17(18)24/h3-9,11H,10H2,1-2H3
InChIKeyHYHBCHBHDHPMKS-UHFFFAOYSA-N
XLogP5.61
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide 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 N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (CID 30833923) is N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is CC(=O)N(c1nc(COc2cc3oc(=O)cc(C)c3cc2Cl)cs1)c1ccccc1F.
What is the InChIKey of N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is HYHBCHBHDHPMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4S/c1-12-7-21(28)30-19-9-20(16(23)8-15(12)19)29-10-14-11-31-22(25-14)26(13(2)27)18-6-4-3-5-17(18)24/h3-9,11H,10H2,1-2H3.
What are the key properties of N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 458.90 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 30833923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).