N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide

C22H17FN2O3S — CID 7518177

IUPACN-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide
SMILESCc1nc(-c2cccc(F)c2)sc1CCNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H17FN2O3S/c1-13-19(29-21(25-13)15-6-4-7-16(23)11-15)9-10-24-20(26)17-12-14-5-2-3-8-18(14)28-22(17)27/h2-8,11-12H,9-10H2,1H3,(H,24,26)
InChIKeyLMJFEYYSCKYSSB-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.34
Rot. Bonds5

About N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide

N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide (PubChem CID 7518177) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide
PubChem CID7518177
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC NameN-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide
SMILESCc1nc(-c2cccc(F)c2)sc1CCNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H17FN2O3S/c1-13-19(29-21(25-13)15-6-4-7-16(23)11-15)9-10-24-20(26)17-12-14-5-2-3-8-18(14)28-22(17)27/h2-8,11-12H,9-10H2,1H3,(H,24,26)
InChIKeyLMJFEYYSCKYSSB-UHFFFAOYSA-N
XLogP4.34
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide (CID 7518177) is N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide is Cc1nc(-c2cccc(F)c2)sc1CCNC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is LMJFEYYSCKYSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-13-19(29-21(25-13)15-6-4-7-16(23)11-15)9-10-24-20(26)17-12-14-5-2-3-8-18(14)28-22(17)27/h2-8,11-12H,9-10H2,1H3,(H,24,26).
What are the key properties of N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide?
N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 408.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 7518177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).