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

C19H18ClN3OS2 — CID 55821446

IUPACN-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
SMILESCc1cccc(Cc2cnc(NC(=O)CSCc3ccccn3)s2)c1Cl
InChIInChI=1S/C19H18ClN3OS2/c1-13-5-4-6-14(18(13)20)9-16-10-22-19(26-16)23-17(24)12-25-11-15-7-2-3-8-21-15/h2-8,10H,9,11-12H2,1H3,(H,22,23,24)
InChIKeyRBXSSKQOGSWEDS-UHFFFAOYSA-N
MW403.96 g/mol
LogP4.96
Rot. Bonds7

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

N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide (PubChem CID 55821446) has the molecular formula C19H18ClN3OS2 and a molecular weight of 403.96 g/mol. Its IUPAC name is N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
PubChem CID55821446
Molecular FormulaC19H18ClN3OS2
Molecular Weight403.96 g/mol
Exact Mass403.06
IUPAC NameN-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
SMILESCc1cccc(Cc2cnc(NC(=O)CSCc3ccccn3)s2)c1Cl
InChIInChI=1S/C19H18ClN3OS2/c1-13-5-4-6-14(18(13)20)9-16-10-22-19(26-16)23-17(24)12-25-11-15-7-2-3-8-21-15/h2-8,10H,9,11-12H2,1H3,(H,22,23,24)
InChIKeyRBXSSKQOGSWEDS-UHFFFAOYSA-N
XLogP4.96
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(pyridin-2-ylmethylsulfanyl)acetamide?
The IUPAC name of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide (CID 55821446) is N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide is Cc1cccc(Cc2cnc(NC(=O)CSCc3ccccn3)s2)c1Cl.
What is the InChIKey of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide?
The InChIKey is RBXSSKQOGSWEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS2/c1-13-5-4-6-14(18(13)20)9-16-10-22-19(26-16)23-17(24)12-25-11-15-7-2-3-8-21-15/h2-8,10H,9,11-12H2,1H3,(H,22,23,24).
What are the key properties of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide?
N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide has a molecular weight of 403.96 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(pyridin-2-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 55821446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).