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

C21H16N2O3S — CID 108737563

IUPACN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1csc(Cc2ccccc2)n1)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H16N2O3S/c24-20(17-11-15-8-4-5-9-18(15)26-21(17)25)22-12-16-13-27-19(23-16)10-14-6-2-1-3-7-14/h1-9,11,13H,10,12H2,(H,22,24)
InChIKeyMGGQYPUIEADTHE-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.77
Rot. Bonds5

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

N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 108737563) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide
PubChem CID108737563
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC NameN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1csc(Cc2ccccc2)n1)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H16N2O3S/c24-20(17-11-15-8-4-5-9-18(15)26-21(17)25)22-12-16-13-27-19(23-16)10-14-6-2-1-3-7-14/h1-9,11,13H,10,12H2,(H,22,24)
InChIKeyMGGQYPUIEADTHE-UHFFFAOYSA-N
XLogP3.77
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-methylbenzamide
CID 108737632
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-fluorobenzamide
CID 108760464
2-oxo-N-(quinolin-2-ylmethyl)chromene-3-carboxamide
CID 110745561
2-oxo-N-[(6-phenylpyrimidin-4-yl)methyl]chromene-3-carboxamide
CID 122261785
N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide
CID 110440714
N-[(5-acetyl-6-methyl-2-pyridinyl)methyl]-2-oxochromene-3-carboxamide
CID 75435887
N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide
CID 51115685
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-methylbenzamide
CID 108737581
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 108737623
N-[2-(2-fluorophenyl)ethyl]-2-[[(2-oxochromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 90866689
2-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]chromene-3-carboxamide
CID 49357043
N-[4-(benzylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 1253528

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide (CID 108737563) is N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide is O=C(NCc1csc(Cc2ccccc2)n1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is MGGQYPUIEADTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c24-20(17-11-15-8-4-5-9-18(15)26-21(17)25)22-12-16-13-27-19(23-16)10-14-6-2-1-3-7-14/h1-9,11,13H,10,12H2,(H,22,24).
What are the key properties of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide?
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 108737563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).