8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide

C27H19FN2O4S — CID 121148570

IUPAC8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide
SMILESCCOc1cccc2cc(C(=O)Nc3ccccc3-c3csc(-c4ccccc4F)n3)c(=O)oc12
InChIInChI=1S/C27H19FN2O4S/c1-2-33-23-13-7-8-16-14-19(27(32)34-24(16)23)25(31)29-21-12-6-4-10-18(21)22-15-35-26(30-22)17-9-3-5-11-20(17)28/h3-15H,2H2,1H3,(H,29,31)
InChIKeySFKYYHDUCLRGQW-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.37
Rot. Bonds6

About 8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide

8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide (PubChem CID 121148570) has the molecular formula C27H19FN2O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is 8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide
PubChem CID121148570
Molecular FormulaC27H19FN2O4S
Molecular Weight486.52 g/mol
Exact Mass486.10
IUPAC Name8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide
SMILESCCOc1cccc2cc(C(=O)Nc3ccccc3-c3csc(-c4ccccc4F)n3)c(=O)oc12
InChIInChI=1S/C27H19FN2O4S/c1-2-33-23-13-7-8-16-14-19(27(32)34-24(16)23)25(31)29-21-12-6-4-10-18(21)22-15-35-26(30-22)17-9-3-5-11-20(17)28/h3-15H,2H2,1H3,(H,29,31)
InChIKeySFKYYHDUCLRGQW-UHFFFAOYSA-N
XLogP6.37
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-ethoxy-N-(2-fluorophenyl)-2-oxochromene-3-carboxamide
CID 6460214
8-ethoxy-N-(2-ethylphenyl)-2-oxochromene-3-carboxamide
CID 16645381
8-ethoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 4523886
N-(2-fluorophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 749756
N-(1,3-benzothiazol-2-yl)-8-ethoxy-2-oxochromene-3-carboxamide
CID 3475700
N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 4098996
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,4-dimethoxybenzamide
CID 121148552
7-ethoxy-N-naphthalen-1-yl-1-benzofuran-2-carboxamide
CID 40888860
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
3-(2-amino-1,3-thiazol-4-yl)-8-ethoxychromen-2-one
CID 5207452
3-acetyl-8-ethoxychromen-2-one
CID 3266617
8-ethoxy-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 16645433

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide (CID 121148570) is 8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide is CCOc1cccc2cc(C(=O)Nc3ccccc3-c3csc(-c4ccccc4F)n3)c(=O)oc12.
What is the InChIKey of 8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is SFKYYHDUCLRGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O4S/c1-2-33-23-13-7-8-16-14-19(27(32)34-24(16)23)25(31)29-21-12-6-4-10-18(21)22-15-35-26(30-22)17-9-3-5-11-20(17)28/h3-15H,2H2,1H3,(H,29,31).
What are the key properties of 8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide?
8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 121148570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).