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

C20H15ClN2O3S — CID 4516531

IUPACN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)Cc2ccccc21
InChIInChI=1S/C20H15ClN2O3S/c21-16-8-4-2-6-13(16)9-14-11-22-20(27-14)23-18(24)17-10-12-5-1-3-7-15(12)19(25)26-17/h1-8,11,17H,9-10H2,(H,22,23,24)
InChIKeyTWBSWNWZRVPEHG-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.11
Rot. Bonds4

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

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4516531) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4516531
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)Cc2ccccc21
InChIInChI=1S/C20H15ClN2O3S/c21-16-8-4-2-6-13(16)9-14-11-22-20(27-14)23-18(24)17-10-12-5-1-3-7-15(12)19(25)26-17/h1-8,11,17H,9-10H2,(H,22,23,24)
InChIKeyTWBSWNWZRVPEHG-UHFFFAOYSA-N
XLogP4.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 40817535
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4908814
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911481
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 3624055
(3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172826
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904418
N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911897
(3R)-7-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172824
2-chloro-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 4969221
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 17034757
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 35955297
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoacetamide
CID 2068778

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4516531) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)Cc2ccccc21.
What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is TWBSWNWZRVPEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c21-16-8-4-2-6-13(16)9-14-11-22-20(27-14)23-18(24)17-10-12-5-1-3-7-15(12)19(25)26-17/h1-8,11,17H,9-10H2,(H,22,23,24).
What are the key properties of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 4.11, 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]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4516531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).