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

C21H16N2O3S — CID 1185919

IUPACN-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3cc4ccccc4oc3=O)sc2C)cc1
InChIInChI=1S/C21H16N2O3S/c1-12-7-9-14(10-8-12)18-13(2)27-21(22-18)23-19(24)16-11-15-5-3-4-6-17(15)26-20(16)25/h3-11H,1-2H3,(H,22,23,24)
InChIKeyLKMYXLOUQWMBCQ-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.79
Rot. Bonds3

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

N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide (PubChem CID 1185919) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
PubChem CID1185919
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC NameN-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3cc4ccccc4oc3=O)sc2C)cc1
InChIInChI=1S/C21H16N2O3S/c1-12-7-9-14(10-8-12)18-13(2)27-21(22-18)23-19(24)16-11-15-5-3-4-6-17(15)26-20(16)25/h3-11H,1-2H3,(H,22,23,24)
InChIKeyLKMYXLOUQWMBCQ-UHFFFAOYSA-N
XLogP4.79
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.79
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-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide (CID 1185919) is N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide is Cc1ccc(-c2nc(NC(=O)c3cc4ccccc4oc3=O)sc2C)cc1.
What is the InChIKey of N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
The InChIKey is LKMYXLOUQWMBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-12-7-9-14(10-8-12)18-13(2)27-21(22-18)23-19(24)16-11-15-5-3-4-6-17(15)26-20(16)25/h3-11H,1-2H3,(H,22,23,24).
What are the key properties of N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide?
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1185919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).