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

C21H17ClN2O3S — CID 3624055

IUPACN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H17ClN2O3S/c1-21(11-14-7-2-4-8-16(14)18(25)27-21)19(26)24-20-23-12-15(28-20)10-13-6-3-5-9-17(13)22/h2-9,12H,10-11H2,1H3,(H,23,24,26)
InChIKeyPMUWITADWSSUTC-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.50
Rot. Bonds4

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

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 3624055) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID3624055
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H17ClN2O3S/c1-21(11-14-7-2-4-8-16(14)18(25)27-21)19(26)24-20-23-12-15(28-20)10-13-6-3-5-9-17(13)22/h2-9,12H,10-11H2,1H3,(H,23,24,26)
InChIKeyPMUWITADWSSUTC-UHFFFAOYSA-N
XLogP4.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 3926705
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-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 43836827
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4516531
2-chloro-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 4969221
(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-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxamide
CID 58610007
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 43836834
(3R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 939005

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 3624055) is N-[5-[(2-chlorophenyl)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]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is PMUWITADWSSUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-21(11-14-7-2-4-8-16(14)18(25)27-21)19(26)24-20-23-12-15(28-20)10-13-6-3-5-9-17(13)22/h2-9,12H,10-11H2,1H3,(H,23,24,26).
What are the key properties of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 4.50, 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]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 3624055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).