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

C22H19ClN2O3S — CID 43836827

IUPACN-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1nc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc1Cc1ccccc1Cl
InChIInChI=1S/C22H19ClN2O3S/c1-13-18(11-14-7-4-6-10-17(14)23)29-21(24-13)25-20(27)22(2)12-15-8-3-5-9-16(15)19(26)28-22/h3-10H,11-12H2,1-2H3,(H,24,25,27)
InChIKeyDHXWJGLCUKPDSZ-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.81
Rot. Bonds4

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

N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 43836827) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID43836827
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC NameN-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1nc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc1Cc1ccccc1Cl
InChIInChI=1S/C22H19ClN2O3S/c1-13-18(11-14-7-4-6-10-17(14)23)29-21(24-13)25-20(27)22(2)12-15-8-3-5-9-16(15)19(26)28-22/h3-10H,11-12H2,1-2H3,(H,24,25,27)
InChIKeyDHXWJGLCUKPDSZ-UHFFFAOYSA-N
XLogP4.81
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 43836834
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 3624055
3-methyl-N-[5-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
CID 3159005
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 3282520
(2S,5R)-5-(aminomethyl)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 120788672
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 2147655
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]morpholine-2-carboxamide;hydrochloride
CID 119736971
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[cyclopropyl(methyl)amino]acetamide
CID 86874999
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4222573
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide
CID 43836971

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 43836827) is N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is Cc1nc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc1Cc1ccccc1Cl.
What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is DHXWJGLCUKPDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-13-18(11-14-7-4-6-10-17(14)23)29-21(24-13)25-20(27)22(2)12-15-8-3-5-9-16(15)19(26)28-22/h3-10H,11-12H2,1-2H3,(H,24,25,27).
What are the key properties of N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 43836827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).