N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

C22H18ClN3O2S — CID 33293901

IUPACN-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)Nc1ncc(Cc2cccc(C)c2Cl)s1
InChIInChI=1S/C22H18ClN3O2S/c1-13-6-5-7-15(20(13)23)10-16-11-24-22(29-16)25-19(27)12-26-14(2)17-8-3-4-9-18(17)21(26)28/h3-9,11H,2,10,12H2,1H3,(H,24,25,27)
InChIKeyZDRCEAYPEWZNPL-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.76
Rot. Bonds5

About N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (PubChem CID 33293901) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
PubChem CID33293901
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC NameN-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)Nc1ncc(Cc2cccc(C)c2Cl)s1
InChIInChI=1S/C22H18ClN3O2S/c1-13-6-5-7-15(20(13)23)10-16-11-24-22(29-16)25-19(27)12-26-14(2)17-8-3-4-9-18(17)21(26)28/h3-9,11H,2,10,12H2,1H3,(H,24,25,27)
InChIKeyZDRCEAYPEWZNPL-UHFFFAOYSA-N
XLogP4.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The IUPAC name of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (CID 33293901) is N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is C=C1c2ccccc2C(=O)N1CC(=O)Nc1ncc(Cc2cccc(C)c2Cl)s1.
What is the InChIKey of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The InChIKey is ZDRCEAYPEWZNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-13-6-5-7-15(20(13)23)10-16-11-24-22(29-16)25-19(27)12-26-14(2)17-8-3-4-9-18(17)21(26)28/h3-9,11H,2,10,12H2,1H3,(H,24,25,27).
What are the key properties of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide has a molecular weight of 423.93 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is sourced from PubChem (CID 33293901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).