N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C20H18ClN3O2S2 — CID 38621418

IUPACN-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1ccccc1SCc1cscn1
InChIInChI=1S/C20H18ClN3O2S2/c1-24(10-19(25)23-15-6-4-5-14(21)9-15)20(26)17-7-2-3-8-18(17)28-12-16-11-27-13-22-16/h2-9,11,13H,10,12H2,1H3,(H,23,25)
InChIKeySRBDCLLTQBXRGO-UHFFFAOYSA-N
MW431.97 g/mol
LogP4.80
Rot. Bonds7

About N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 38621418) has the molecular formula C20H18ClN3O2S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
PubChem CID38621418
Molecular FormulaC20H18ClN3O2S2
Molecular Weight431.97 g/mol
Exact Mass431.05
IUPAC NameN-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1ccccc1SCc1cscn1
InChIInChI=1S/C20H18ClN3O2S2/c1-24(10-19(25)23-15-6-4-5-14(21)9-15)20(26)17-7-2-3-8-18(17)28-12-16-11-27-13-22-16/h2-9,11,13H,10,12H2,1H3,(H,23,25)
InChIKeySRBDCLLTQBXRGO-UHFFFAOYSA-N
XLogP4.80
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36705049
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31305749
N-methyl-N-(naphthalen-2-ylmethyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36717274
N-[2-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 33289468
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55523255
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522233
N-[2-(dimethylamino)-2-phenylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 47021185
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30686042
N-(3-chlorophenyl)-2-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]acetamide
CID 38644459
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 38624834
N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 46599115
1-(3-chlorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 110284890

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 38621418) is N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is CN(CC(=O)Nc1cccc(Cl)c1)C(=O)c1ccccc1SCc1cscn1.
What is the InChIKey of N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The InChIKey is SRBDCLLTQBXRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S2/c1-24(10-19(25)23-15-6-4-5-14(21)9-15)20(26)17-7-2-3-8-18(17)28-12-16-11-27-13-22-16/h2-9,11,13H,10,12H2,1H3,(H,23,25).
What are the key properties of N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 431.97 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 38621418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).