2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide

C21H14F2N2O3S — CID 58477234

IUPAC2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide
SMILESCc1cnc(NC(=O)c2cccc3c(=O)cc(-c4ccccc4C(F)F)oc23)s1
InChIInChI=1S/C21H14F2N2O3S/c1-11-10-24-21(29-11)25-20(27)15-8-4-7-14-16(26)9-17(28-18(14)15)12-5-2-3-6-13(12)19(22)23/h2-10,19H,1H3,(H,24,25,27)
InChIKeyAXOYINHTDTZCQJ-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.41
Rot. Bonds4

About 2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide

2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide (PubChem CID 58477234) has the molecular formula C21H14F2N2O3S and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide.

Molecular Properties

Compound Name2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide
PubChem CID58477234
Molecular FormulaC21H14F2N2O3S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide
SMILESCc1cnc(NC(=O)c2cccc3c(=O)cc(-c4ccccc4C(F)F)oc23)s1
InChIInChI=1S/C21H14F2N2O3S/c1-11-10-24-21(29-11)25-20(27)15-8-4-7-14-16(26)9-17(28-18(14)15)12-5-2-3-6-13(12)19(22)23/h2-10,19H,1H3,(H,24,25,27)
InChIKeyAXOYINHTDTZCQJ-UHFFFAOYSA-N
XLogP5.41
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide?
The IUPAC name of 2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide (CID 58477234) is 2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide.
What is the SMILES notation for 2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide?
The canonical SMILES for 2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide is Cc1cnc(NC(=O)c2cccc3c(=O)cc(-c4ccccc4C(F)F)oc23)s1.
What is the InChIKey of 2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide?
The InChIKey is AXOYINHTDTZCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O3S/c1-11-10-24-21(29-11)25-20(27)15-8-4-7-14-16(26)9-17(28-18(14)15)12-5-2-3-6-13(12)19(22)23/h2-10,19H,1H3,(H,24,25,27).
What are the key properties of 2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide?
2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide has a molecular weight of 412.42 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-8-carboxamide is sourced from PubChem (CID 58477234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).