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

C22H20N2O3S — CID 3159005

IUPAC3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccccc1Cc1cnc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)s1
InChIInChI=1S/C22H20N2O3S/c1-14-7-3-4-8-15(14)11-17-13-23-21(28-17)24-20(26)22(2)12-16-9-5-6-10-18(16)19(25)27-22/h3-10,13H,11-12H2,1-2H3,(H,23,24,26)
InChIKeyNAXZABBFGXMLGM-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.15
Rot. Bonds4

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

3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 3159005) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
PubChem CID3159005
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccccc1Cc1cnc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)s1
InChIInChI=1S/C22H20N2O3S/c1-14-7-3-4-8-15(14)11-17-13-23-21(28-17)24-20(26)22(2)12-16-9-5-6-10-18(16)19(25)27-22/h3-10,13H,11-12H2,1-2H3,(H,23,24,26)
InChIKeyNAXZABBFGXMLGM-UHFFFAOYSA-N
XLogP4.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 3624055
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4222573
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 3282520
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 3926705
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 43836827
(3R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 939005
N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 51081209
(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
CID 25477860
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4516531
2-methoxy-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 143018395
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 43836834
2-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]pyridine-2,5-dicarboxamide
CID 51130187

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide (CID 3159005) is 3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide is Cc1ccccc1Cc1cnc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)s1.
What is the InChIKey of 3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is NAXZABBFGXMLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-14-7-3-4-8-15(14)11-17-13-23-21(28-17)24-20(26)22(2)12-16-9-5-6-10-18(16)19(25)27-22/h3-10,13H,11-12H2,1-2H3,(H,23,24,26).
What are the key properties of 3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide?
3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 3159005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).